2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide

C104H108F8N30O9 — CID 159734514

IUPAC2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
SMILESCN1CCC(N2CCN(C(=O)c3ccc4nc(-c5[nH]ncc5NC(=O)c5c(F)cccc5F)[nH]c4c3)CC2)CC1.CN1CCN(CCCNC(=O)c2ccc3nc(-c4[nH]ncc4NC(=O)c4c(F)cccc4F)[nH]c3c2)CC1.O=C(NCCCN1CCCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1.O=C(NCCCN1CCOCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1
InChIInChI=1S/C28H30F2N8O2.C26H28F2N8O2.C25H25F2N7O3.C25H25F2N7O2/c1-36-9-7-18(8-10-36)37-11-13-38(14-12-37)28(40)17-5-6-21-22(15-17)33-26(32-21)25-23(16-31-35-25)34-27(39)24-19(29)3-2-4-20(24)30;1-35-10-12-36(13-11-35)9-3-8-29-25(37)16-6-7-19-20(14-16)32-24(31-19)23-21(15-30-34-23)33-26(38)22-17(27)4-2-5-18(22)28;26-16-3-1-4-17(27)21(16)25(36)32-20-14-29-33-22(20)23-30-18-6-5-15(13-19(18)31-23)24(35)28-7-2-8-34-9-11-37-12-10-34;26-16-5-3-6-17(27)21(16)25(36)32-20-14-29-33-22(20)23-30-18-8-7-15(13-19(18)31-23)24(35)28-9-4-12-34-10-1-2-11-34/h2-6,15-16,18H,7-14H2,1H3,(H,31,35)(H,32,33)(H,34,39);2,4-7,14-15H,3,8-13H2,1H3,(H,29,37)(H,30,34)(H,31,32)(H,33,38);1,3-6,13-14H,2,7-12H2,(H,28,35)(H,29,33)(H,30,31)(H,32,36);3,5-8,13-14H,1-2,4,9-12H2,(H,28,35)(H,29,33)(H,30,31)(H,32,36)
InChIKeyNBQWXDQBRYWRMM-UHFFFAOYSA-N
MW2074.19 g/mol
LogP12.82
Rot. Bonds29

About 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide

2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide (PubChem CID 159734514) has the molecular formula C104H108F8N30O9 and a molecular weight of 2074.19 g/mol. Its IUPAC name is 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
PubChem CID159734514
Molecular FormulaC104H108F8N30O9
Molecular Weight2074.19 g/mol
Exact Mass2072.88
IUPAC Name2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
SMILESCN1CCC(N2CCN(C(=O)c3ccc4nc(-c5[nH]ncc5NC(=O)c5c(F)cccc5F)[nH]c4c3)CC2)CC1.CN1CCN(CCCNC(=O)c2ccc3nc(-c4[nH]ncc4NC(=O)c4c(F)cccc4F)[nH]c3c2)CC1.O=C(NCCCN1CCCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1.O=C(NCCCN1CCOCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1
InChIInChI=1S/C28H30F2N8O2.C26H28F2N8O2.C25H25F2N7O3.C25H25F2N7O2/c1-36-9-7-18(8-10-36)37-11-13-38(14-12-37)28(40)17-5-6-21-22(15-17)33-26(32-21)25-23(16-31-35-25)34-27(39)24-19(29)3-2-4-20(24)30;1-35-10-12-36(13-11-35)9-3-8-29-25(37)16-6-7-19-20(14-16)32-24(31-19)23-21(15-30-34-23)33-26(38)22-17(27)4-2-5-18(22)28;26-16-3-1-4-17(27)21(16)25(36)32-20-14-29-33-22(20)23-30-18-6-5-15(13-19(18)31-23)24(35)28-7-2-8-34-9-11-37-12-10-34;26-16-5-3-6-17(27)21(16)25(36)32-20-14-29-33-22(20)23-30-18-8-7-15(13-19(18)31-23)24(35)28-9-4-12-34-10-1-2-11-34/h2-6,15-16,18H,7-14H2,1H3,(H,31,35)(H,32,33)(H,34,39);2,4-7,14-15H,3,8-13H2,1H3,(H,29,37)(H,30,34)(H,31,32)(H,33,38);1,3-6,13-14H,2,7-12H2,(H,28,35)(H,29,33)(H,30,31)(H,32,36);3,5-8,13-14H,1-2,4,9-12H2,(H,28,35)(H,29,33)(H,30,31)(H,32,36)
InChIKeyNBQWXDQBRYWRMM-UHFFFAOYSA-N
XLogP12.82
TPSA482.12 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms151
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002074.19
LogP ≤ 512.82
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide (CID 159734514) is 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide is CN1CCC(N2CCN(C(=O)c3ccc4nc(-c5[nH]ncc5NC(=O)c5c(F)cccc5F)[nH]c4c3)CC2)CC1.CN1CCN(CCCNC(=O)c2ccc3nc(-c4[nH]ncc4NC(=O)c4c(F)cccc4F)[nH]c3c2)CC1.O=C(NCCCN1CCCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1.O=C(NCCCN1CCOCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1.
What is the InChIKey of 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is NBQWXDQBRYWRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O2.C26H28F2N8O2.C25H25F2N7O3.C25H25F2N7O2/c1-36-9-7-18(8-10-36)37-11-13-38(14-12-37)28(40)17-5-6-21-22(15-17)33-26(32-21)25-23(16-31-35-25)34-27(39)24-19(29)3-2-4-20(24)30;1-35-10-12-36(13-11-35)9-3-8-29-25(37)16-6-7-19-20(14-16)32-24(31-19)23-21(15-30-34-23)33-26(38)22-17(27)4-2-5-18(22)28;26-16-3-1-4-17(27)21(16)25(36)32-20-14-29-33-22(20)23-30-18-6-5-15(13-19(18)31-23)24(35)28-7-2-8-34-9-11-37-12-10-34;26-16-5-3-6-17(27)21(16)25(36)32-20-14-29-33-22(20)23-30-18-8-7-15(13-19(18)31-23)24(35)28-9-4-12-34-10-1-2-11-34/h2-6,15-16,18H,7-14H2,1H3,(H,31,35)(H,32,33)(H,34,39);2,4-7,14-15H,3,8-13H2,1H3,(H,29,37)(H,30,34)(H,31,32)(H,33,38);1,3-6,13-14H,2,7-12H2,(H,28,35)(H,29,33)(H,30,31)(H,32,36);3,5-8,13-14H,1-2,4,9-12H2,(H,28,35)(H,29,33)(H,30,31)(H,32,36).
What are the key properties of 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 2074.19 g/mol, XLogP of 12.82, 29 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide;2,6-difluoro-N-[5-[6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 159734514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).