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

C27H27F3N4O4 — CID 72550943

IUPAC3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid
SMILESC[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@H]1OCCC(=O)O
InChIInChI=1S/C27H27F3N4O4/c1-14-11-15(12-20(31)26(14)38-10-8-23(35)36)16-7-9-32-13-22(16)34-27(37)21-6-5-19(30)25(33-21)24-17(28)3-2-4-18(24)29/h2-7,9,13-15,20,26H,8,10-12,31H2,1H3,(H,34,37)(H,35,36)/t14-,15+,20+,26+/m1/s1
InChIKeyXBUJJWKSFWVCRV-HGPMXPCZSA-N
MW528.53 g/mol
LogP4.51
Rot. Bonds8

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

3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid (PubChem CID 72550943) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid
PubChem CID72550943
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid
SMILESC[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@H]1OCCC(=O)O
InChIInChI=1S/C27H27F3N4O4/c1-14-11-15(12-20(31)26(14)38-10-8-23(35)36)16-7-9-32-13-22(16)34-27(37)21-6-5-19(30)25(33-21)24-17(28)3-2-4-18(24)29/h2-7,9,13-15,20,26H,8,10-12,31H2,1H3,(H,34,37)(H,35,36)/t14-,15+,20+,26+/m1/s1
InChIKeyXBUJJWKSFWVCRV-HGPMXPCZSA-N
XLogP4.51
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid with MolForge

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Related Compounds

N-[4-[(1S,3S,4R,5R)-3-amino-4-(2-cyanoethoxy)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72549146
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
[(1R,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl] methanesulfonate
CID 72551165
N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179581
N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937561
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfinylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
CID 90055873
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 70907941

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid?
The IUPAC name of 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid (CID 72550943) is 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid.
What is the SMILES notation for 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid?
The canonical SMILES for 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid is C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@H]1OCCC(=O)O.
What is the InChIKey of 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid?
The InChIKey is XBUJJWKSFWVCRV-HGPMXPCZSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-14-11-15(12-20(31)26(14)38-10-8-23(35)36)16-7-9-32-13-22(16)34-27(37)21-6-5-19(30)25(33-21)24-17(28)3-2-4-18(24)29/h2-7,9,13-15,20,26H,8,10-12,31H2,1H3,(H,34,37)(H,35,36)/t14-,15+,20+,26+/m1/s1.
What are the key properties of 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid?
3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid has a molecular weight of 528.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid is sourced from PubChem (CID 72550943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).