6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide

C25H21F3IN3O2 — CID 88951120

IUPAC6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
SMILESC[C@@H]1CC(I)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C=O)cc3F)n2)C1
InChIInChI=1S/C25H21F3IN3O2/c1-13-6-15(10-16(29)7-13)17-4-5-30-11-22(17)32-25(34)21-3-2-18(26)24(31-21)23-19(27)8-14(12-33)9-20(23)28/h2-5,8-9,11-13,15-16H,6-7,10H2,1H3,(H,32,34)/t13-,15?,16?/m0/s1
InChIKeyUWYLJWGGKXHHTQ-JEYLPNPQSA-N
MW579.36 g/mol
LogP6.33
Rot. Bonds5

About 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide

6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 88951120) has the molecular formula C25H21F3IN3O2 and a molecular weight of 579.36 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
PubChem CID88951120
Molecular FormulaC25H21F3IN3O2
Molecular Weight579.36 g/mol
Exact Mass579.06
IUPAC Name6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
SMILESC[C@@H]1CC(I)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C=O)cc3F)n2)C1
InChIInChI=1S/C25H21F3IN3O2/c1-13-6-15(10-16(29)7-13)17-4-5-30-11-22(17)32-25(34)21-3-2-18(26)24(31-21)23-19(27)8-14(12-33)9-20(23)28/h2-5,8-9,11-13,15-16H,6-7,10H2,1H3,(H,32,34)/t13-,15?,16?/m0/s1
InChIKeyUWYLJWGGKXHHTQ-JEYLPNPQSA-N
XLogP6.33
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.36
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (CID 88951120) is 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is C[C@@H]1CC(I)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C=O)cc3F)n2)C1.
What is the InChIKey of 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is UWYLJWGGKXHHTQ-JEYLPNPQSA-N. The full InChI is InChI=1S/C25H21F3IN3O2/c1-13-6-15(10-16(29)7-13)17-4-5-30-11-22(17)32-25(34)21-3-2-18(26)24(31-21)23-19(27)8-14(12-33)9-20(23)28/h2-5,8-9,11-13,15-16H,6-7,10H2,1H3,(H,32,34)/t13-,15?,16?/m0/s1.
What are the key properties of 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?
6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 579.36 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-formylphenyl)-5-fluoro-N-[4-[(5S)-3-iodo-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 88951120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).