(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C35H32ClFN4O5 — CID 134165144

IUPAC(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCn1nccc1-c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C35H32ClFN4O5/c1-41-31(11-12-40-41)22-13-21(16-38-17-22)20-45-33-15-34(28(36)14-23(33)18-39-30(19-42)35(43)44)46-32-10-9-25-24(6-4-7-27(25)32)26-5-2-3-8-29(26)37/h2-8,11-17,30,32,39,42H,9-10,18-20H2,1H3,(H,43,44)/t30-,32-/m0/s1
InChIKeyZALDAPMNTMGYRO-CDZUIXILSA-N
MW643.12 g/mol
LogP6.12
Rot. Bonds12

About (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134165144) has the molecular formula C35H32ClFN4O5 and a molecular weight of 643.12 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID134165144
Molecular FormulaC35H32ClFN4O5
Molecular Weight643.12 g/mol
Exact Mass642.20
IUPAC Name(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCn1nccc1-c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C35H32ClFN4O5/c1-41-31(11-12-40-41)22-13-21(16-38-17-22)20-45-33-15-34(28(36)14-23(33)18-39-30(19-42)35(43)44)46-32-10-9-25-24(6-4-7-27(25)32)26-5-2-3-8-29(26)37/h2-8,11-17,30,32,39,42H,9-10,18-20H2,1H3,(H,43,44)/t30-,32-/m0/s1
InChIKeyZALDAPMNTMGYRO-CDZUIXILSA-N
XLogP6.12
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.12
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431638
(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164904
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165008
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431520
(2S)-2-[[5-chloro-2-(5-cyano-3-pyridinyl)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164984
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165159
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164876
2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431379
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433498
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxypentan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159371683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134165144) is (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cn1nccc1-c1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is ZALDAPMNTMGYRO-CDZUIXILSA-N. The full InChI is InChI=1S/C35H32ClFN4O5/c1-41-31(11-12-40-41)22-13-21(16-38-17-22)20-45-33-15-34(28(36)14-23(33)18-39-30(19-42)35(43)44)46-32-10-9-25-24(6-4-7-27(25)32)26-5-2-3-8-29(26)37/h2-8,11-17,30,32,39,42H,9-10,18-20H2,1H3,(H,43,44)/t30-,32-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 643.12 g/mol, XLogP of 6.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134165144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).