1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25F2N3O4 — CID 71264663

IUPAC1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2c(F)cc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C29H25F2N3O4/c1-17(18-6-4-3-5-7-18)38-28(37)33-26-22(16-32-34(26)2)25-23(30)14-20(15-24(25)31)19-8-10-21(11-9-19)29(12-13-29)27(35)36/h3-11,14-17H,12-13H2,1-2H3,(H,33,37)(H,35,36)/t17-/m1/s1
InChIKeyWQHHPYMIODIRQC-QGZVFWFLSA-N
MW517.53 g/mol
LogP6.46
Rot. Bonds7

About 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71264663) has the molecular formula C29H25F2N3O4 and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71264663
Molecular FormulaC29H25F2N3O4
Molecular Weight517.53 g/mol
Exact Mass517.18
IUPAC Name1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2c(F)cc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1
InChIInChI=1S/C29H25F2N3O4/c1-17(18-6-4-3-5-7-18)38-28(37)33-26-22(16-32-34(26)2)25-23(30)14-20(15-24(25)31)19-8-10-21(11-9-19)29(12-13-29)27(35)36/h3-11,14-17H,12-13H2,1-2H3,(H,33,37)(H,35,36)/t17-/m1/s1
InChIKeyWQHHPYMIODIRQC-QGZVFWFLSA-N
XLogP6.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 66553162
CID 66553162
CID 70819309
CID 70819309
CID 70819507
CID 70819507
CID 70856266
CID 70856266
CID 71452130
CID 71452130
CID 71452131
CID 71452131
CID 71455703
CID 71455703
CID 71457480
CID 71457480
CID 71459352
CID 71459352
CID 71462858
CID 71462858
CID 71462859
CID 71462859
CID 71455704
CID 71455704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71264663) is 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2c(F)cc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1.
What is the InChIKey of 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is WQHHPYMIODIRQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25F2N3O4/c1-17(18-6-4-3-5-7-18)38-28(37)33-26-22(16-32-34(26)2)25-23(30)14-20(15-24(25)31)19-8-10-21(11-9-19)29(12-13-29)27(35)36/h3-11,14-17H,12-13H2,1-2H3,(H,33,37)(H,35,36)/t17-/m1/s1.
What are the key properties of 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 517.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71264663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).