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

C27H25ClFN3O4 — CID 57377355

IUPAC4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CCC(COc4cccc(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H25ClFN3O4/c28-20-12-23(25(33)31-27(9-10-27)19-6-4-18(5-7-19)26(34)35)24(30-14-20)32-11-8-17(15-32)16-36-22-3-1-2-21(29)13-22/h1-7,12-14,17H,8-11,15-16H2,(H,31,33)(H,34,35)
InChIKeyUJVHKFUGAMIDKW-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.90
Rot. Bonds8

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

4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 57377355) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID57377355
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CCC(COc4cccc(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H25ClFN3O4/c28-20-12-23(25(33)31-27(9-10-27)19-6-4-18(5-7-19)26(34)35)24(30-14-20)32-11-8-17(15-32)16-36-22-3-1-2-21(29)13-22/h1-7,12-14,17H,8-11,15-16H2,(H,31,33)(H,34,35)
InChIKeyUJVHKFUGAMIDKW-UHFFFAOYSA-N
XLogP4.90
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 57377355) is 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CCC(COc4cccc(F)c4)C3)CC2)cc1.
What is the InChIKey of 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is UJVHKFUGAMIDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c28-20-12-23(25(33)31-27(9-10-27)19-6-4-18(5-7-19)26(34)35)24(30-14-20)32-11-8-17(15-32)16-36-22-3-1-2-21(29)13-22/h1-7,12-14,17H,8-11,15-16H2,(H,31,33)(H,34,35).
What are the key properties of 4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-chloro-2-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 509.97 g/mol, XLogP of 4.90, 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-[3-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 57377355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).