1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid

C29H24ClF2N3O4 — CID 71266010

IUPAC1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1Cl
InChIInChI=1S/C29H24ClF2N3O4/c1-16(19-5-3-4-6-23(19)30)39-28(38)34-26-22(15-33-35(26)2)21-14-24(31)20(13-25(21)32)17-7-9-18(10-8-17)29(11-12-29)27(36)37/h3-10,13-16H,11-12H2,1-2H3,(H,34,38)(H,36,37)/t16-/m1/s1
InChIKeyDQYBLXBXDJPADF-MRXNPFEDSA-N
MW551.98 g/mol
LogP7.11
Rot. Bonds7

About 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266010) has the molecular formula C29H24ClF2N3O4 and a molecular weight of 551.98 g/mol. Its IUPAC name is 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71266010
Molecular FormulaC29H24ClF2N3O4
Molecular Weight551.98 g/mol
Exact Mass551.14
IUPAC Name1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1Cl
InChIInChI=1S/C29H24ClF2N3O4/c1-16(19-5-3-4-6-23(19)30)39-28(38)34-26-22(15-33-35(26)2)21-14-24(31)20(13-25(21)32)17-7-9-18(10-8-17)29(11-12-29)27(36)37/h3-10,13-16H,11-12H2,1-2H3,(H,34,38)(H,36,37)/t16-/m1/s1
InChIKeyDQYBLXBXDJPADF-MRXNPFEDSA-N
XLogP7.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.98
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266010) is 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1Cl.
What is the InChIKey of 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DQYBLXBXDJPADF-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24ClF2N3O4/c1-16(19-5-3-4-6-23(19)30)39-28(38)34-26-22(15-33-35(26)2)21-14-24(31)20(13-25(21)32)17-7-9-18(10-8-17)29(11-12-29)27(36)37/h3-10,13-16H,11-12H2,1-2H3,(H,34,38)(H,36,37)/t16-/m1/s1.
What are the key properties of 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 551.98 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).