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

C27H27F3N4O5 — CID 70654542

IUPAC[(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-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](O)CO)cc3F)n2)C1
InChIInChI=1S/C27H27F3N4O5/c1-13-6-14(8-16(7-13)32-27(38)39)17-4-5-31-11-22(17)34-26(37)21-3-2-18(28)25(33-21)24-19(29)9-15(10-20(24)30)23(36)12-35/h2-5,9-11,13-14,16,23,32,35-36H,6-8,12H2,1H3,(H,34,37)(H,38,39)/t13-,14+,16-,23-/m0/s1
InChIKeyWYCQUFHQFZDAAZ-PZSTVFCCSA-N
MW544.53 g/mol
LogP4.38
Rot. Bonds7

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

[(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (PubChem CID 70654542) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
PubChem CID70654542
Molecular FormulaC27H27F3N4O5
Molecular Weight544.53 g/mol
Exact Mass544.19
IUPAC Name[(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-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](O)CO)cc3F)n2)C1
InChIInChI=1S/C27H27F3N4O5/c1-13-6-14(8-16(7-13)32-27(38)39)17-4-5-31-11-22(17)34-26(37)21-3-2-18(28)25(33-21)24-19(29)9-15(10-20(24)30)23(36)12-35/h2-5,9-11,13-14,16,23,32,35-36H,6-8,12H2,1H3,(H,34,37)(H,38,39)/t13-,14+,16-,23-/m0/s1
InChIKeyWYCQUFHQFZDAAZ-PZSTVFCCSA-N
XLogP4.38
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-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-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The IUPAC name of [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (CID 70654542) is [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-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](O)CO)cc3F)n2)C1.
What is the InChIKey of [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The InChIKey is WYCQUFHQFZDAAZ-PZSTVFCCSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-13-6-14(8-16(7-13)32-27(38)39)17-4-5-31-11-22(17)34-26(37)21-3-2-18(28)25(33-21)24-19(29)9-15(10-20(24)30)23(36)12-35/h2-5,9-11,13-14,16,23,32,35-36H,6-8,12H2,1H3,(H,34,37)(H,38,39)/t13-,14+,16-,23-/m0/s1.
What are the key properties of [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
[(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid has a molecular weight of 544.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S)-3-[3-[[6-[4-[(1R)-1,2-dihydroxyethyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 70654542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).