4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C54H68N14O4 — CID 159633498

IUPAC4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1
InChIInChI=1S/C27H35N7O2.C27H33N7O2/c2*1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33/h3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,19-20,22H,9-10,12-17H2,1-2H3,(H,28,30)/t19-,20+,23?;19-,20+
InChIKeyMPLCGSLFWWZACE-XYVKZPDQSA-N
MW977.23 g/mol
LogP5.90
Rot. Bonds10

About 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159633498) has the molecular formula C54H68N14O4 and a molecular weight of 977.23 g/mol. Its IUPAC name is 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID159633498
Molecular FormulaC54H68N14O4
Molecular Weight977.23 g/mol
Exact Mass976.55
IUPAC Name4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1
InChIInChI=1S/C27H35N7O2.C27H33N7O2/c2*1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33/h3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,19-20,22H,9-10,12-17H2,1-2H3,(H,28,30)/t19-,20+,23?;19-,20+
InChIKeyMPLCGSLFWWZACE-XYVKZPDQSA-N
XLogP5.90
TPSA175.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.23
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158743833
4-[(8-[5-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 117940764
N-methyl-N-(1-methylpiperidin-4-yl)-4-[(8-[5-oxo-octahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo-[1,5-a]pyridin-2-yl)amino]benzamide
CID 117941058
4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 117941213
4-[[8-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 117950763
4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 117950764
4-[[8-(5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123599166
4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 130315627
4-[[8-[(3aS,6aR)-5-hydroxy-3a-(methylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 130315629
N-[2-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[2-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354404
N-[2-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[2-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157828345
magnesium;bis((3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol);bis(4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);bis(4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;benzene;bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide);oxolane;chloride
CID 158252676

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 159633498) is 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@H]6C5)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(O)C[C@H]6C5)cccn4n3)cc2)CC1.
What is the InChIKey of 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MPLCGSLFWWZACE-XYVKZPDQSA-N. The full InChI is InChI=1S/C27H35N7O2.C27H33N7O2/c2*1-31-12-9-22(10-13-31)32(2)26(36)18-5-7-21(8-6-18)28-27-29-25-24(4-3-11-34(25)30-27)33-16-19-14-23(35)15-20(19)17-33/h3-8,11,19-20,22-23,35H,9-10,12-17H2,1-2H3,(H,28,30);3-8,11,19-20,22H,9-10,12-17H2,1-2H3,(H,28,30)/t19-,20+,23?;19-,20+.
What are the key properties of 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 977.23 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-[(3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 159633498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).