3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide

C60H66F2N10O8 — CID 172580334

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCNC(=O)CNCc2ccc(C3(C)C4N=CN(CC5(O)CCN(C(=O)C[C@@H](C)c6ccccc6)CC5)C(=O)C4=NN3C)cc2)c1
InChIInChI=1S/C60H66F2N10O8/c1-38-15-22-48(68-56(77)59(23-24-59)45-20-21-46-47(33-45)80-60(61,62)79-46)67-51(38)42-13-10-14-43(32-42)54(75)65-28-9-8-27-64-49(73)35-63-34-40-16-18-44(19-17-40)57(3)53-52(69-70(57)4)55(76)72(37-66-53)36-58(78)25-29-71(30-26-58)50(74)31-39(2)41-11-6-5-7-12-41/h5-7,10-22,32-33,37,39,53,63,78H,8-9,23-31,34-36H2,1-4H3,(H,64,73)(H,65,75)(H,67,68,77)/t39-,53?,57?/m1/s1
InChIKeyVKOAEOWBJZTTDK-AQVSTTGLSA-N
MW1093.25 g/mol
LogP6.77
Rot. Bonds20

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide (PubChem CID 172580334) has the molecular formula C60H66F2N10O8 and a molecular weight of 1093.25 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide
PubChem CID172580334
Molecular FormulaC60H66F2N10O8
Molecular Weight1093.25 g/mol
Exact Mass1092.50
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCNC(=O)CNCc2ccc(C3(C)C4N=CN(CC5(O)CCN(C(=O)C[C@@H](C)c6ccccc6)CC5)C(=O)C4=NN3C)cc2)c1
InChIInChI=1S/C60H66F2N10O8/c1-38-15-22-48(68-56(77)59(23-24-59)45-20-21-46-47(33-45)80-60(61,62)79-46)67-51(38)42-13-10-14-43(32-42)54(75)65-28-9-8-27-64-49(73)35-63-34-40-16-18-44(19-17-40)57(3)53-52(69-70(57)4)55(76)72(37-66-53)36-58(78)25-29-71(30-26-58)50(74)31-39(2)41-11-6-5-7-12-41/h5-7,10-22,32-33,37,39,53,63,78H,8-9,23-31,34-36H2,1-4H3,(H,64,73)(H,65,75)(H,67,68,77)/t39-,53?,57?/m1/s1
InChIKeyVKOAEOWBJZTTDK-AQVSTTGLSA-N
XLogP6.77
TPSA219.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.25
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide (CID 172580334) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCNC(=O)CNCc2ccc(C3(C)C4N=CN(CC5(O)CCN(C(=O)C[C@@H](C)c6ccccc6)CC5)C(=O)C4=NN3C)cc2)c1.
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide?
The InChIKey is VKOAEOWBJZTTDK-AQVSTTGLSA-N. The full InChI is InChI=1S/C60H66F2N10O8/c1-38-15-22-48(68-56(77)59(23-24-59)45-20-21-46-47(33-45)80-60(61,62)79-46)67-51(38)42-13-10-14-43(32-42)54(75)65-28-9-8-27-64-49(73)35-63-34-40-16-18-44(19-17-40)57(3)53-52(69-70(57)4)55(76)72(37-66-53)36-58(78)25-29-71(30-26-58)50(74)31-39(2)41-11-6-5-7-12-41/h5-7,10-22,32-33,37,39,53,63,78H,8-9,23-31,34-36H2,1-4H3,(H,64,73)(H,65,75)(H,67,68,77)/t39-,53?,57?/m1/s1.
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide has a molecular weight of 1093.25 g/mol, XLogP of 6.77, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[4-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2,3-dimethyl-7-oxo-3aH-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]butyl]benzamide is sourced from PubChem (CID 172580334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).