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

C34H29ClFN3O3 — CID 145431310

IUPAC1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid
SMILESN#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC2(C(=O)O)CC2)c1
InChIInChI=1S/C34H29ClFN3O3/c35-30-14-25(19-39-34(10-11-34)33(40)41)32(42-20-22-12-21(16-37)17-38-18-22)15-24(30)13-23-8-9-28-26(23)5-3-6-27(28)29-4-1-2-7-31(29)36/h1-7,12,14-15,17-18,23,39H,8-11,13,19-20H2,(H,40,41)/t23-/m1/s1
InChIKeyVJWRTEDQBBKLIW-HSZRJFAPSA-N
MW582.08 g/mol
LogP6.97
Rot. Bonds10

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

1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 145431310) has the molecular formula C34H29ClFN3O3 and a molecular weight of 582.08 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID145431310
Molecular FormulaC34H29ClFN3O3
Molecular Weight582.08 g/mol
Exact Mass581.19
IUPAC Name1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid
SMILESN#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC2(C(=O)O)CC2)c1
InChIInChI=1S/C34H29ClFN3O3/c35-30-14-25(19-39-34(10-11-34)33(40)41)32(42-20-22-12-21(16-37)17-38-18-22)15-24(30)13-23-8-9-28-26(23)5-3-6-27(28)29-4-1-2-7-31(29)36/h1-7,12,14-15,17-18,23,39H,8-11,13,19-20H2,(H,40,41)/t23-/m1/s1
InChIKeyVJWRTEDQBBKLIW-HSZRJFAPSA-N
XLogP6.97
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate
CID 145431593
(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
5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 145431330
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-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R,3R)-2-hydroxypentan-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433495
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
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164890
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159066277
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134165150
(2S,3R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 134165015
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
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene
CID 145431296

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid (CID 145431310) is 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid is N#Cc1cncc(COc2cc(C[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is VJWRTEDQBBKLIW-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H29ClFN3O3/c35-30-14-25(19-39-34(10-11-34)33(40)41)32(42-20-22-12-21(16-37)17-38-18-22)15-24(30)13-23-8-9-28-26(23)5-3-6-27(28)29-4-1-2-7-31(29)36/h1-7,12,14-15,17-18,23,39H,8-11,13,19-20H2,(H,40,41)/t23-/m1/s1.
What are the key properties of 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid?
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 582.08 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 145431310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).