4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

C25H29FN4O — CID 162836548

IUPAC4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=CC(CNC(=O)c2ccc(F)cc2)C(C(C)C)CC1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C25H29FN4O/c1-15(2)21-11-18(12-24-29-22-8-9-27-14-23(22)30-24)16(3)10-19(21)13-28-25(31)17-4-6-20(26)7-5-17/h4-10,14-15,18-19,21H,11-13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyWVDMINBHILGTIO-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.92
Rot. Bonds6

About 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide

4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (PubChem CID 162836548) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
PubChem CID162836548
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
SMILESCC1=CC(CNC(=O)c2ccc(F)cc2)C(C(C)C)CC1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C25H29FN4O/c1-15(2)21-11-18(12-24-29-22-8-9-27-14-23(22)30-24)16(3)10-19(21)13-28-25(31)17-4-6-20(26)7-5-17/h4-10,14-15,18-19,21H,11-13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyWVDMINBHILGTIO-UHFFFAOYSA-N
XLogP4.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 78150061
4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 71693105
methyl 2-[[2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150215
methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693171
N-[[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridine-4-carboxamide
CID 78150128
N-[[(1S,4S,6S)-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 71693052
4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 78150158
methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693168
1-cyclopropyl-N-(cyclopropylmethyl)-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanamine
CID 78150027
2-ethyl-N-[[3-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150078
methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150227
5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
CID 71693206

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide (CID 162836548) is 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is CC1=CC(CNC(=O)c2ccc(F)cc2)C(C(C)C)CC1Cc1nc2ccncc2[nH]1.
What is the InChIKey of 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
The InChIKey is WVDMINBHILGTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-15(2)21-11-18(12-24-29-22-8-9-27-14-23(22)30-24)16(3)10-19(21)13-28-25(31)17-4-6-20(26)7-5-17/h4-10,14-15,18-19,21H,11-13H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide?
4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide has a molecular weight of 420.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide is sourced from PubChem (CID 162836548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).