4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid

C29H30ClN5O4 — CID 57378222

IUPAC4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4cccc(N5CCNCC5)c4)C3)CC2)cc1
InChIInChI=1S/C29H30ClN5O4/c30-21-14-25(27(36)33-29(8-9-29)20-6-4-19(5-7-20)28(37)38)26(32-16-21)35-17-24(18-35)39-23-3-1-2-22(15-23)34-12-10-31-11-13-34/h1-7,14-16,24,31H,8-13,17-18H2,(H,33,36)(H,37,38)
InChIKeyWCOZSVGTSPQCFF-UHFFFAOYSA-N
MW548.04 g/mol
LogP3.53
Rot. Bonds8

About 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 57378222) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID57378222
Molecular FormulaC29H30ClN5O4
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC Name4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4cccc(N5CCNCC5)c4)C3)CC2)cc1
InChIInChI=1S/C29H30ClN5O4/c30-21-14-25(27(36)33-29(8-9-29)20-6-4-19(5-7-20)28(37)38)26(32-16-21)35-17-24(18-35)39-23-3-1-2-22(15-23)34-12-10-31-11-13-34/h1-7,14-16,24,31H,8-13,17-18H2,(H,33,36)(H,37,38)
InChIKeyWCOZSVGTSPQCFF-UHFFFAOYSA-N
XLogP3.53
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 57378222) is 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4cccc(N5CCNCC5)c4)C3)CC2)cc1.
What is the InChIKey of 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is WCOZSVGTSPQCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c30-21-14-25(27(36)33-29(8-9-29)20-6-4-19(5-7-20)28(37)38)26(32-16-21)35-17-24(18-35)39-23-3-1-2-22(15-23)34-12-10-31-11-13-34/h1-7,14-16,24,31H,8-13,17-18H2,(H,33,36)(H,37,38).
What are the key properties of 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 548.04 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-2-[3-(3-piperazin-1-ylphenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 57378222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).