[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

C26H25F3N4O4 — CID 70654995

IUPAC[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1CC(NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C1
InChIInChI=1S/C26H25F3N4O4/c1-13-6-15(10-16(7-13)31-26(36)37)17-4-5-30-11-22(17)33-25(35)21-3-2-18(27)24(32-21)23-19(28)8-14(12-34)9-20(23)29/h2-5,8-9,11,13,15-16,31,34H,6-7,10,12H2,1H3,(H,33,35)(H,36,37)/t13-,15+,16?/m0/s1
InChIKeyJDJFWBHPGCNJNB-GVJPCGBOSA-N
MW514.50 g/mol
LogP4.85
Rot. Bonds6

About [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (PubChem CID 70654995) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
PubChem CID70654995
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Name[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1CC(NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C1
InChIInChI=1S/C26H25F3N4O4/c1-13-6-15(10-16(7-13)31-26(36)37)17-4-5-30-11-22(17)33-25(35)21-3-2-18(27)24(32-21)23-19(28)8-14(12-34)9-20(23)29/h2-5,8-9,11,13,15-16,31,34H,6-7,10,12H2,1H3,(H,33,35)(H,36,37)/t13-,15+,16?/m0/s1
InChIKeyJDJFWBHPGCNJNB-GVJPCGBOSA-N
XLogP4.85
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The IUPAC name of [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (CID 70654995) is [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is C[C@@H]1CC(NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C1.
What is the InChIKey of [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The InChIKey is JDJFWBHPGCNJNB-GVJPCGBOSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-13-6-15(10-16(7-13)31-26(36)37)17-4-5-30-11-22(17)33-25(35)21-3-2-18(27)24(32-21)23-19(28)8-14(12-34)9-20(23)29/h2-5,8-9,11,13,15-16,31,34H,6-7,10,12H2,1H3,(H,33,35)(H,36,37)/t13-,15+,16?/m0/s1.
What are the key properties of [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid has a molecular weight of 514.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 70654995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).