4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one

C111H132Cl3FN28O7 — CID 158179793

IUPAC4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one
SMILESC=CCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.COC(CN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1)OC.COc1cccc2c1cnn2CCNc1cc[nH]c(=O)c1-c1nc2c(C)cc(C3CCN(CCCF)CC3)cc2[nH]1.Cc1cc(C2CCN(CC3CC3)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H36FN7O2.C27H34ClN7O3.C27H32ClN7O.C26H30ClN7O/c1-20-17-22(21-8-14-38(15-9-21)13-4-10-32)18-25-29(20)37-30(36-25)28-24(7-11-34-31(28)40)33-12-16-39-26-5-3-6-27(41-2)23(26)19-35-39;1-17-12-19(18-5-9-34(10-6-18)16-23(37-2)38-3)13-22-25(17)33-26(32-22)24-21(4-7-30-27(24)36)29-8-11-35-15-20(28)14-31-35;1-17-12-20(19-5-9-34(10-6-19)15-18-2-3-18)13-23-25(17)33-26(32-23)24-22(4-7-30-27(24)36)29-8-11-35-16-21(28)14-31-35;1-3-9-33-10-5-18(6-11-33)19-13-17(2)24-22(14-19)31-25(32-24)23-21(4-7-29-26(23)35)28-8-12-34-16-20(27)15-30-34/h3,5-7,11,17-19,21H,4,8-10,12-16H2,1-2H3,(H,36,37)(H2,33,34,40);4,7,12-15,18,23H,5-6,8-11,16H2,1-3H3,(H,32,33)(H2,29,30,36);4,7,12-14,16,18-19H,2-3,5-6,8-11,15H2,1H3,(H,32,33)(H2,29,30,36);3-4,7,13-16,18H,1,5-6,8-12H2,2H3,(H,31,32)(H2,28,29,35)
InChIKeyFYLGMTVIRBZGGY-UHFFFAOYSA-N
MW2095.82 g/mol
LogP18.55
Rot. Bonds36

About 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one

4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one (PubChem CID 158179793) has the molecular formula C111H132Cl3FN28O7 and a molecular weight of 2095.82 g/mol. Its IUPAC name is 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one
PubChem CID158179793
Molecular FormulaC111H132Cl3FN28O7
Molecular Weight2095.82 g/mol
Exact Mass2092.99
IUPAC Name4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one
SMILESC=CCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.COC(CN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1)OC.COc1cccc2c1cnn2CCNc1cc[nH]c(=O)c1-c1nc2c(C)cc(C3CCN(CCCF)CC3)cc2[nH]1.Cc1cc(C2CCN(CC3CC3)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H36FN7O2.C27H34ClN7O3.C27H32ClN7O.C26H30ClN7O/c1-20-17-22(21-8-14-38(15-9-21)13-4-10-32)18-25-29(20)37-30(36-25)28-24(7-11-34-31(28)40)33-12-16-39-26-5-3-6-27(41-2)23(26)19-35-39;1-17-12-19(18-5-9-34(10-6-18)16-23(37-2)38-3)13-22-25(17)33-26(32-22)24-21(4-7-30-27(24)36)29-8-11-35-15-20(28)14-31-35;1-17-12-20(19-5-9-34(10-6-19)15-18-2-3-18)13-23-25(17)33-26(32-23)24-22(4-7-30-27(24)36)29-8-11-35-16-21(28)14-31-35;1-3-9-33-10-5-18(6-11-33)19-13-17(2)24-22(14-19)31-25(32-24)23-21(4-7-29-26(23)35)28-8-12-34-16-20(27)15-30-34/h3,5-7,11,17-19,21H,4,8-10,12-16H2,1-2H3,(H,36,37)(H2,33,34,40);4,7,12-15,18,23H,5-6,8-11,16H2,1-3H3,(H,32,33)(H2,29,30,36);4,7,12-14,16,18-19H,2-3,5-6,8-11,15H2,1H3,(H,32,33)(H2,29,30,36);3-4,7,13-16,18H,1,5-6,8-12H2,2H3,(H,31,32)(H2,28,29,35)
InChIKeyFYLGMTVIRBZGGY-UHFFFAOYSA-N
XLogP18.55
TPSA406.21 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002095.82
LogP ≤ 518.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one?
The IUPAC name of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one (CID 158179793) is 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one is C=CCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.COC(CN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1)OC.COc1cccc2c1cnn2CCNc1cc[nH]c(=O)c1-c1nc2c(C)cc(C3CCN(CCCF)CC3)cc2[nH]1.Cc1cc(C2CCN(CC3CC3)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one?
The InChIKey is FYLGMTVIRBZGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O2.C27H34ClN7O3.C27H32ClN7O.C26H30ClN7O/c1-20-17-22(21-8-14-38(15-9-21)13-4-10-32)18-25-29(20)37-30(36-25)28-24(7-11-34-31(28)40)33-12-16-39-26-5-3-6-27(41-2)23(26)19-35-39;1-17-12-19(18-5-9-34(10-6-18)16-23(37-2)38-3)13-22-25(17)33-26(32-22)24-21(4-7-30-27(24)36)29-8-11-35-15-20(28)14-31-35;1-17-12-20(19-5-9-34(10-6-19)15-18-2-3-18)13-23-25(17)33-26(32-23)24-22(4-7-30-27(24)36)29-8-11-35-16-21(28)14-31-35;1-3-9-33-10-5-18(6-11-33)19-13-17(2)24-22(14-19)31-25(32-24)23-21(4-7-29-26(23)35)28-8-12-34-16-20(27)15-30-34/h3,5-7,11,17-19,21H,4,8-10,12-16H2,1-2H3,(H,36,37)(H2,33,34,40);4,7,12-15,18,23H,5-6,8-11,16H2,1-3H3,(H,32,33)(H2,29,30,36);4,7,12-14,16,18-19H,2-3,5-6,8-11,15H2,1H3,(H,32,33)(H2,29,30,36);3-4,7,13-16,18H,1,5-6,8-12H2,2H3,(H,31,32)(H2,28,29,35).
What are the key properties of 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one?
4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one has a molecular weight of 2095.82 g/mol, XLogP of 18.55, 36 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2,2-dimethoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-prop-2-enylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxyindazol-1-yl)ethylamino]-1H-pyridin-2-one is sourced from PubChem (CID 158179793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).