(3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide

C28H33F4N7O3 — CID 156839000

IUPAC(3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide
SMILES[H]/N=C(C(=O)NC(c1nc2nc(C3CCC(F)(F)CN3C(=O)C34CC3(C)C4)ccc2[nH]1)C1CCC(F)(F)CC1)\C(C)=N/O
InChIInChI=1S/C28H33F4N7O3/c1-14(38-42)19(33)23(40)36-20(15-5-8-27(29,30)9-6-15)22-35-17-4-3-16(34-21(17)37-22)18-7-10-28(31,32)13-39(18)24(41)26-11-25(26,2)12-26/h3-4,15,18,20,33,42H,5-13H2,1-2H3,(H,36,40)(H,34,35,37)/b33-19+,38-14-
InChIKeyRUHGXDFNRPURKS-YCNFIVGHSA-N
MW591.61 g/mol
LogP4.91
Rot. Bonds7

About (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide

(3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide (PubChem CID 156839000) has the molecular formula C28H33F4N7O3 and a molecular weight of 591.61 g/mol. Its IUPAC name is (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide.

Molecular Properties

Compound Name(3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide
PubChem CID156839000
Molecular FormulaC28H33F4N7O3
Molecular Weight591.61 g/mol
Exact Mass591.26
IUPAC Name(3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide
SMILES[H]/N=C(C(=O)NC(c1nc2nc(C3CCC(F)(F)CN3C(=O)C34CC3(C)C4)ccc2[nH]1)C1CCC(F)(F)CC1)\C(C)=N/O
InChIInChI=1S/C28H33F4N7O3/c1-14(38-42)19(33)23(40)36-20(15-5-8-27(29,30)9-6-15)22-35-17-4-3-16(34-21(17)37-22)18-7-10-28(31,32)13-39(18)24(41)26-11-25(26,2)12-26/h3-4,15,18,20,33,42H,5-13H2,1-2H3,(H,36,40)(H,34,35,37)/b33-19+,38-14-
InChIKeyRUHGXDFNRPURKS-YCNFIVGHSA-N
XLogP4.91
TPSA147.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide?
The IUPAC name of (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide (CID 156839000) is (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide.
What is the SMILES notation for (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide?
The canonical SMILES for (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide is [H]/N=C(C(=O)NC(c1nc2nc(C3CCC(F)(F)CN3C(=O)C34CC3(C)C4)ccc2[nH]1)C1CCC(F)(F)CC1)\C(C)=N/O.
What is the InChIKey of (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide?
The InChIKey is RUHGXDFNRPURKS-YCNFIVGHSA-N. The full InChI is InChI=1S/C28H33F4N7O3/c1-14(38-42)19(33)23(40)36-20(15-5-8-27(29,30)9-6-15)22-35-17-4-3-16(34-21(17)37-22)18-7-10-28(31,32)13-39(18)24(41)26-11-25(26,2)12-26/h3-4,15,18,20,33,42H,5-13H2,1-2H3,(H,36,40)(H,34,35,37)/b33-19+,38-14-.
What are the key properties of (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide?
(3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide has a molecular weight of 591.61 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(4,4-difluorocyclohexyl)-[5-[5,5-difluoro-1-(3-methylbicyclo[1.1.0]butane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-3-hydroxyimino-2-iminobutanamide is sourced from PubChem (CID 156839000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).