4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid

C27H25ClFN3O4 — CID 67958204

IUPAC4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(N4CCCC4COc4cccc(F)c4)ncc3Cl)CC2)cc1
InChIInChI=1S/C27H25ClFN3O4/c28-23-15-30-24(32-12-2-4-20(32)16-36-21-5-1-3-19(29)13-21)14-22(23)25(33)31-27(10-11-27)18-8-6-17(7-9-18)26(34)35/h1,3,5-9,13-15,20H,2,4,10-12,16H2,(H,31,33)(H,34,35)
InChIKeyQXUZDDUXWRCDOG-UHFFFAOYSA-N
MW509.97 g/mol
LogP5.04
Rot. Bonds8

About 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 67958204) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID67958204
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(N4CCCC4COc4cccc(F)c4)ncc3Cl)CC2)cc1
InChIInChI=1S/C27H25ClFN3O4/c28-23-15-30-24(32-12-2-4-20(32)16-36-21-5-1-3-19(29)13-21)14-22(23)25(33)31-27(10-11-27)18-8-6-17(7-9-18)26(34)35/h1,3,5-9,13-15,20H,2,4,10-12,16H2,(H,31,33)(H,34,35)
InChIKeyQXUZDDUXWRCDOG-UHFFFAOYSA-N
XLogP5.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]-N-[1-[4-(2H-tetrazol-5-yl)phenyl]cyclopropyl]pyridine-3-carboxamide;4-[1-[[5-chloro-2-[3-(3-fluorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 88533027
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 161144812
6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129495333
4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 57378222
4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid
CID 118888078
4-[1-[[6-[(4-chlorophenyl)methyl]pyrrolo[3,2-e][1,2]benzoxazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773305
5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145131812
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
6-(2-ethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 60974707
2-[3-[[4-(3-fluorophenyl)oxan-4-yl]carbamoyl]phenoxy]acetic acid
CID 119187111
6-[[2-(cyclopropylmethoxy)-5-[(3-fluorophenyl)methoxy]benzoyl]amino]pyridine-3-carboxylic acid
CID 71556639

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 67958204) is 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(N4CCCC4COc4cccc(F)c4)ncc3Cl)CC2)cc1.
What is the InChIKey of 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is QXUZDDUXWRCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c28-23-15-30-24(32-12-2-4-20(32)16-36-21-5-1-3-19(29)13-21)14-22(23)25(33)31-27(10-11-27)18-8-6-17(7-9-18)26(34)35/h1,3,5-9,13-15,20H,2,4,10-12,16H2,(H,31,33)(H,34,35).
What are the key properties of 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 509.97 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 67958204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).