4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde

C27H25F3N2O2 — CID 148813137

IUPAC4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde
SMILESC[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C=O)cc3F)n2)C[C@H](C)C1
InChIInChI=1S/C27H25F3N2O2/c1-15-7-16(2)9-18(8-15)20-5-6-31-13-19(20)12-25(34)24-4-3-21(28)27(32-24)26-22(29)10-17(14-33)11-23(26)30/h3-6,10-11,13-16,18H,7-9,12H2,1-2H3/t15-,16+,18?
InChIKeyOQHUYUWYAFUHON-BYICEURKSA-N
MW466.50 g/mol
LogP6.34
Rot. Bonds6

About 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde

4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde (PubChem CID 148813137) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde
PubChem CID148813137
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde
SMILESC[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C=O)cc3F)n2)C[C@H](C)C1
InChIInChI=1S/C27H25F3N2O2/c1-15-7-16(2)9-18(8-15)20-5-6-31-13-19(20)12-25(34)24-4-3-21(28)27(32-24)26-22(29)10-17(14-33)11-23(26)30/h3-6,10-11,13-16,18H,7-9,12H2,1-2H3/t15-,16+,18?
InChIKeyOQHUYUWYAFUHON-BYICEURKSA-N
XLogP6.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde with MolForge

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Related Compounds

Lgh-447
CID 44814409
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 46179491
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
CID 57394195
N-[(3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)-N,7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
CID 11743365
10-(4-Methylphenyl)-6-[3,5-bis(trifluoromethyl)benzyl]-7,8-dihydro-9H-1,6,8a-triazaanthracene-5(6H),9-dione
CID 11800372
(3Z,6Z)-3-[(3-benzoylphenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
CID 102222772
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,3-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179493
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,5-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226426
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,4-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226478
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 59226550
N-(4-((1R,3R,5S)-3-amino-5-methyl-4-oxocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 72549148

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde (CID 148813137) is 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde is C[C@@H]1CC(c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(C=O)cc3F)n2)C[C@H](C)C1.
What is the InChIKey of 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde?
The InChIKey is OQHUYUWYAFUHON-BYICEURKSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-15-7-16(2)9-18(8-15)20-5-6-31-13-19(20)12-25(34)24-4-3-21(28)27(32-24)26-22(29)10-17(14-33)11-23(26)30/h3-6,10-11,13-16,18H,7-9,12H2,1-2H3/t15-,16+,18?.
What are the key properties of 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde?
4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde has a molecular weight of 466.50 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-[(3S,5R)-3,5-dimethylcyclohexyl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 148813137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).