1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide

C38H42N8O4 — CID 176758146

About 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide

1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide (PubChem CID 176758146) has the molecular formula C38H42N8O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide
• PubChem CID: 176758146
• Molecular Formula: C38H42N8O4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.33
• IUPAC Name: 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide
• SMILES: C=C(CN1CC2CC(C1)O2)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1
• InChI: InChI=1S/C38H42N8O4/c1-4-44-36-31(19-39-46(36)28-11-6-5-7-12-28)33(34(38(44)49)40-35(47)32-15-16-45(41-32)27-13-14-27)26-10-8-9-25(17-26)21-42(3)37(48)24(2)20-43-22-29-18-30(23-43)50-29/h5-12,15-17,19,27,29-30,33-34H,2,4,13-14,18,20-23H2,1,3H3,(H,40,47)/t29?,30?,33-,34+/m1/s1
• InChIKey: CIYMORZWYDCXQO-FLYOXLRNSA-N
• XLogP: 3.69
• TPSA: 117.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide (CID 176758146) is 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide is C=C(CN1CC2CC(C1)O2)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1.

What is the InChIKey of 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?

The InChIKey is CIYMORZWYDCXQO-FLYOXLRNSA-N. The full InChI is InChI=1S/C38H42N8O4/c1-4-44-36-31(19-39-46(36)28-11-6-5-7-12-28)33(34(38(44)49)40-35(47)32-15-16-45(41-32)27-13-14-27)26-10-8-9-25(17-26)21-42(3)37(48)24(2)20-43-22-29-18-30(23-43)50-29/h5-12,15-17,19,27,29-30,33-34H,2,4,13-14,18,20-23H2,1,3H3,(H,40,47)/t29?,30?,33-,34+/m1/s1.

What are the key properties of 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?

1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide has a molecular weight of 674.81 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 176758146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).