[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

C27H27F3N4O4 — CID 70654472

IUPAC[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc([C@@H](C)O)cc3F)n2)C1
InChIInChI=1S/C27H27F3N4O4/c1-13-7-16(9-17(8-13)32-27(37)38)18-5-6-31-12-23(18)34-26(36)22-4-3-19(28)25(33-22)24-20(29)10-15(14(2)35)11-21(24)30/h3-6,10-14,16-17,32,35H,7-9H2,1-2H3,(H,34,36)(H,37,38)/t13-,14+,16+,17-/m0/s1
InChIKeyDOWSJBDTAZEFIC-ABFRBSLYSA-N
MW528.53 g/mol
LogP5.41
Rot. Bonds6

About [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (PubChem CID 70654472) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
PubChem CID70654472
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc([C@@H](C)O)cc3F)n2)C1
InChIInChI=1S/C27H27F3N4O4/c1-13-7-16(9-17(8-13)32-27(37)38)18-5-6-31-12-23(18)34-26(36)22-4-3-19(28)25(33-22)24-20(29)10-15(14(2)35)11-21(24)30/h3-6,10-14,16-17,32,35H,7-9H2,1-2H3,(H,34,36)(H,37,38)/t13-,14+,16+,17-/m0/s1
InChIKeyDOWSJBDTAZEFIC-ABFRBSLYSA-N
XLogP5.41
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The IUPAC name of [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (CID 70654472) is [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is C[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc([C@@H](C)O)cc3F)n2)C1.
What is the InChIKey of [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The InChIKey is DOWSJBDTAZEFIC-ABFRBSLYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-13-7-16(9-17(8-13)32-27(37)38)18-5-6-31-12-23(18)34-26(36)22-4-3-19(28)25(33-22)24-20(29)10-15(14(2)35)11-21(24)30/h3-6,10-14,16-17,32,35H,7-9H2,1-2H3,(H,34,36)(H,37,38)/t13-,14+,16+,17-/m0/s1.
What are the key properties of [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid has a molecular weight of 528.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[(1R)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 70654472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).