2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid

C34H31ClFN3O4 — CID 145431307

IUPAC2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(F)c(-c2cccc3c2CC[C@@H]3Cc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)c1
InChIInChI=1S/C34H31ClFN3O4/c1-20-5-8-31(36)29(9-20)27-4-2-3-26-23(6-7-28(26)27)11-24-13-33(43-19-22-10-21(14-37)15-38-16-22)25(12-30(24)35)17-39-32(18-40)34(41)42/h2-5,8-10,12-13,15-16,23,32,39-40H,6-7,11,17-19H2,1H3,(H,41,42)/t23-,32?/m1/s1
InChIKeyMWYUGPFCYYHAGA-IYOGPWPASA-N
MW600.09 g/mol
LogP6.11
Rot. Bonds11

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 145431307) has the molecular formula C34H31ClFN3O4 and a molecular weight of 600.09 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID145431307
Molecular FormulaC34H31ClFN3O4
Molecular Weight600.09 g/mol
Exact Mass599.20
IUPAC Name2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1ccc(F)c(-c2cccc3c2CC[C@@H]3Cc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)c1
InChIInChI=1S/C34H31ClFN3O4/c1-20-5-8-31(36)29(9-20)27-4-2-3-26-23(6-7-28(26)27)11-24-13-33(43-19-22-10-21(14-37)15-38-16-22)25(12-30(24)35)17-39-32(18-40)34(41)42/h2-5,8-10,12-13,15-16,23,32,39-40H,6-7,11,17-19H2,1H3,(H,41,42)/t23-,32?/m1/s1
InChIKeyMWYUGPFCYYHAGA-IYOGPWPASA-N
XLogP6.11
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (CID 145431307) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1ccc(F)c(-c2cccc3c2CC[C@@H]3Cc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)c1.
What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is MWYUGPFCYYHAGA-IYOGPWPASA-N. The full InChI is InChI=1S/C34H31ClFN3O4/c1-20-5-8-31(36)29(9-20)27-4-2-3-26-23(6-7-28(26)27)11-24-13-33(43-19-22-10-21(14-37)15-38-16-22)25(12-30(24)35)17-39-32(18-40)34(41)42/h2-5,8-10,12-13,15-16,23,32,39-40H,6-7,11,17-19H2,1H3,(H,41,42)/t23-,32?/m1/s1.
What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 600.09 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluoro-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145431307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).