1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25F2N3O4 — CID 71264565

IUPAC1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-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)33-26-23(16-32-34(26)2)22-15-24(30)21(14-25(22)31)19-8-10-20(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
InChIKeyACNPQXGIAOUDMB-QGZVFWFLSA-N
MW517.53 g/mol
LogP6.46
Rot. Bonds7

About 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71264565) has the molecular formula C29H25F2N3O4 and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71264565
Molecular FormulaC29H25F2N3O4
Molecular Weight517.53 g/mol
Exact Mass517.18
IUPAC Name1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(-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)33-26-23(16-32-34(26)2)22-15-24(30)21(14-25(22)31)19-8-10-20(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
InChIKeyACNPQXGIAOUDMB-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71264565) is 1-[4-[2,5-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-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2,5-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(-c2cc(F)c(-c3ccc(C4(C(=O)O)CC4)cc3)cc2F)cnn1C)c1ccccc1.
What is the InChIKey of 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ACNPQXGIAOUDMB-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25F2N3O4/c1-17(18-6-4-3-5-7-18)38-28(37)33-26-23(16-32-34(26)2)22-15-24(30)21(14-25(22)31)19-8-10-20(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-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[2,5-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-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71264565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).