(3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid

C30H29Cl2FN2O4 — CID 169422750

IUPAC(3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1ccc(OCc2cc(F)c3c(-c4cc(Cl)c(CO)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIInChI=1S/C30H29Cl2FN2O4/c1-17(10-28(37)38)19-6-8-22(9-7-19)39-16-18-11-26(33)29-27(12-18)35(21-4-2-3-5-21)34-30(29)20-13-24(31)23(15-36)25(32)14-20/h6-9,11-14,17,21,36H,2-5,10,15-16H2,1H3,(H,37,38)/t17-/m0/s1
InChIKeyPSFVPDVRKIFGLA-KRWDZBQOSA-N
MW571.48 g/mol
LogP7.91
Rot. Bonds9

About (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid

(3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid (PubChem CID 169422750) has the molecular formula C30H29Cl2FN2O4 and a molecular weight of 571.48 g/mol. Its IUPAC name is (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid
PubChem CID169422750
Molecular FormulaC30H29Cl2FN2O4
Molecular Weight571.48 g/mol
Exact Mass570.15
IUPAC Name(3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid
SMILESC[C@@H](CC(=O)O)c1ccc(OCc2cc(F)c3c(-c4cc(Cl)c(CO)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIInChI=1S/C30H29Cl2FN2O4/c1-17(10-28(37)38)19-6-8-22(9-7-19)39-16-18-11-26(33)29-27(12-18)35(21-4-2-3-5-21)34-30(29)20-13-24(31)23(15-36)25(32)14-20/h6-9,11-14,17,21,36H,2-5,10,15-16H2,1H3,(H,37,38)/t17-/m0/s1
InChIKeyPSFVPDVRKIFGLA-KRWDZBQOSA-N
XLogP7.91
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid with MolForge

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Related Compounds

3-[4-[[1-Cyclopentyl-3-(2-hydroxyphenyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172439354
(3S)-3-[4-[[1-cyclopentyl-3-(2-fluoro-4-hydroxyphenyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172439696
4-Methyl-3-[4-[(3-phenyl-1-propan-2-ylindazol-6-yl)methoxy]phenyl]pentanoic acid
CID 172439833
3-[4-[[1-(Cyclohexylmethyl)-3-phenylindazol-6-yl]methoxy]phenyl]butanoic acid
CID 172439903
(3S)-3-[4-[[1-cyclopentyl-3-(3,4-dihydroxyphenyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172443563
3-[4-[[1-Cyclopentyl-3-(4-nitrophenyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172444021
(3S)-3-[4-[[3-(3-chloro-4-hydroxyphenyl)-1-cyclopentylindazol-6-yl]methoxy]phenyl]butanoic acid
CID 172444922
(3S)-3-[4-[[1-cyclopentyl-3-(3,5-dichloro-4-hydroxyphenyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172445440
(3S)-3-[4-[[1-cyclopentyl-3-(3,5-difluoro-4-hydroxyphenyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172447239
3-[4-[(3-Phenyl-1-propylindazol-6-yl)methoxy]phenyl]butanoic acid
CID 172448037
(3S)-3-[4-[[1-cyclopentyl-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172448132
3-[4-[[1-Cyclopentyl-3-(2-methylphenyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172450205

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid (CID 169422750) is (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid is C[C@@H](CC(=O)O)c1ccc(OCc2cc(F)c3c(-c4cc(Cl)c(CO)c(Cl)c4)nn(C4CCCC4)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid?
The InChIKey is PSFVPDVRKIFGLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H29Cl2FN2O4/c1-17(10-28(37)38)19-6-8-22(9-7-19)39-16-18-11-26(33)29-27(12-18)35(21-4-2-3-5-21)34-30(29)20-13-24(31)23(15-36)25(32)14-20/h6-9,11-14,17,21,36H,2-5,10,15-16H2,1H3,(H,37,38)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid?
(3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid has a molecular weight of 571.48 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[1-cyclopentyl-3-[3,5-dichloro-4-(hydroxymethyl)phenyl]-4-fluoroindazol-6-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 169422750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).