5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C56H65ClF2N16O4 — CID 135362305

IUPAC5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)c(Cl)c2)CCCN1c1cnc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)n1.Cn1cc(Nc2nc(N3C[C@H](NC(=O)c4ccc(C5CC5)cc4)CC(F)(F)C3)cnc2C(N)=O)cn1
InChIInChI=1S/C32H39ClN8O2.C24H26F2N8O2/c1-20-27(37-32(43)22-7-12-25(21-5-6-21)26(33)18-22)4-3-13-41(20)28-19-35-29(30(34)42)31(38-28)36-23-8-10-24(11-9-23)40-16-14-39(2)15-17-40;1-33-11-18(9-29-33)30-22-20(21(27)35)28-10-19(32-22)34-12-17(8-24(25,26)13-34)31-23(36)16-6-4-15(5-7-16)14-2-3-14/h7-12,18-21,27H,3-6,13-17H2,1-2H3,(H2,34,42)(H,36,38)(H,37,43);4-7,9-11,14,17H,2-3,8,12-13H2,1H3,(H2,27,35)(H,30,32)(H,31,36)/t20-,27-;17-/m11/s1
InChIKeyPCUIBDCAHOXGJS-YLPCDEHZSA-N
MW1099.69 g/mol
LogP6.96
Rot. Bonds15

About 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 135362305) has the molecular formula C56H65ClF2N16O4 and a molecular weight of 1099.69 g/mol. Its IUPAC name is 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
PubChem CID135362305
Molecular FormulaC56H65ClF2N16O4
Molecular Weight1099.69 g/mol
Exact Mass1098.50
IUPAC Name5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)c(Cl)c2)CCCN1c1cnc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)n1.Cn1cc(Nc2nc(N3C[C@H](NC(=O)c4ccc(C5CC5)cc4)CC(F)(F)C3)cnc2C(N)=O)cn1
InChIInChI=1S/C32H39ClN8O2.C24H26F2N8O2/c1-20-27(37-32(43)22-7-12-25(21-5-6-21)26(33)18-22)4-3-13-41(20)28-19-35-29(30(34)42)31(38-28)36-23-8-10-24(11-9-23)40-16-14-39(2)15-17-40;1-33-11-18(9-29-33)30-22-20(21(27)35)28-10-19(32-22)34-12-17(8-24(25,26)13-34)31-23(36)16-6-4-15(5-7-16)14-2-3-14/h7-12,18-21,27H,3-6,13-17H2,1-2H3,(H2,34,42)(H,36,38)(H,37,43);4-7,9-11,14,17H,2-3,8,12-13H2,1H3,(H2,27,35)(H,30,32)(H,31,36)/t20-,27-;17-/m11/s1
InChIKeyPCUIBDCAHOXGJS-YLPCDEHZSA-N
XLogP6.96
TPSA250.78 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.69
LogP ≤ 56.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 135362305) is 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)c(Cl)c2)CCCN1c1cnc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)n1.Cn1cc(Nc2nc(N3C[C@H](NC(=O)c4ccc(C5CC5)cc4)CC(F)(F)C3)cnc2C(N)=O)cn1.
What is the InChIKey of 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The InChIKey is PCUIBDCAHOXGJS-YLPCDEHZSA-N. The full InChI is InChI=1S/C32H39ClN8O2.C24H26F2N8O2/c1-20-27(37-32(43)22-7-12-25(21-5-6-21)26(33)18-22)4-3-13-41(20)28-19-35-29(30(34)42)31(38-28)36-23-8-10-24(11-9-23)40-16-14-39(2)15-17-40;1-33-11-18(9-29-33)30-22-20(21(27)35)28-10-19(32-22)34-12-17(8-24(25,26)13-34)31-23(36)16-6-4-15(5-7-16)14-2-3-14/h7-12,18-21,27H,3-6,13-17H2,1-2H3,(H2,34,42)(H,36,38)(H,37,43);4-7,9-11,14,17H,2-3,8,12-13H2,1H3,(H2,27,35)(H,30,32)(H,31,36)/t20-,27-;17-/m11/s1.
What are the key properties of 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 1099.69 g/mol, XLogP of 6.96, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-[(3-chloro-4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide;5-[(5R)-5-[(4-cyclopropylbenzoyl)amino]-3,3-difluoropiperidin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 135362305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).