(3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen

C29H38F5N7O3 — CID 156838993

About (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen

(3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen (PubChem CID 156838993) has the molecular formula C29H38F5N7O3 and a molecular weight of 627.66 g/mol. Its IUPAC name is (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen
• PubChem CID: 156838993
• Molecular Formula: C29H38F5N7O3
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.30
• IUPAC Name: (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen
• SMILES: [H]/N=C(C(=O)N[C@H](c1nc2nc([C@@H]3C[C@@H](C(F)F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1)\C(C)=N/O.[H][H].[H][H]
• InChI: InChI=1S/C29H34F5N7O3.2H2/c1-14(40-44)20(35)25(42)38-21(15-4-7-29(33,34)8-5-15)24-37-18-3-2-17(36-23(18)39-24)19-10-16(22(30)31)6-9-41(19)26(43)27-11-28(32,12-27)13-27;;/h2-3,15-16,19,21-22,35,44H,4-13H2,1H3,(H,38,42)(H,36,37,39);2*1H/b35-20+,40-14-;;/t16-,19-,21-,27?,28?;;/m0../s1
• InChIKey: OXCFHEWAKDYVCX-PNVQPACGSA-N
• XLogP: 5.74
• TPSA: 147.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?

The IUPAC name of (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen (CID 156838993) is (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen.

What is the SMILES notation for (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?

The canonical SMILES for (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen is [H]/N=C(C(=O)N[C@H](c1nc2nc([C@@H]3C[C@@H](C(F)F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1)\C(C)=N/O.[H][H].[H][H].

What is the InChIKey of (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?

The InChIKey is OXCFHEWAKDYVCX-PNVQPACGSA-N. The full InChI is InChI=1S/C29H34F5N7O3.2H2/c1-14(40-44)20(35)25(42)38-21(15-4-7-29(33,34)8-5-15)24-37-18-3-2-17(36-23(18)39-24)19-10-16(22(30)31)6-9-41(19)26(43)27-11-28(32,12-27)13-27;;/h2-3,15-16,19,21-22,35,44H,4-13H2,1H3,(H,38,42)(H,36,37,39);2*1H/b35-20+,40-14-;;/t16-,19-,21-,27?,28?;;/m0../s1.

What are the key properties of (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?

(3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen has a molecular weight of 627.66 g/mol, XLogP of 5.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen is sourced from PubChem (CID 156838993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).