4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid

C27H18ClF4N5O2 — CID 167422395

IUPAC4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn([C@@H](Cn3cc(F)cn3)c3ccc(-c4c(C(F)F)ccc(Cl)c4F)cn3)c2)cc1
InChIInChI=1S/C27H18ClF4N5O2/c28-21-7-6-20(26(31)32)24(25(21)30)17-5-8-22(33-9-17)23(14-36-13-19(29)11-34-36)37-12-18(10-35-37)15-1-3-16(4-2-15)27(38)39/h1-13,23,26H,14H2,(H,38,39)/t23-/m0/s1
InChIKeyIXMKZPVSFMLACA-QHCPKHFHSA-N
MW555.92 g/mol
LogP6.67
Rot. Bonds8

About 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167422395) has the molecular formula C27H18ClF4N5O2 and a molecular weight of 555.92 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid
PubChem CID167422395
Molecular FormulaC27H18ClF4N5O2
Molecular Weight555.92 g/mol
Exact Mass555.11
IUPAC Name4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn([C@@H](Cn3cc(F)cn3)c3ccc(-c4c(C(F)F)ccc(Cl)c4F)cn3)c2)cc1
InChIInChI=1S/C27H18ClF4N5O2/c28-21-7-6-20(26(31)32)24(25(21)30)17-5-8-22(33-9-17)23(14-36-13-19(29)11-34-36)37-12-18(10-35-37)15-1-3-16(4-2-15)27(38)39/h1-13,23,26H,14H2,(H,38,39)/t23-/m0/s1
InChIKeyIXMKZPVSFMLACA-QHCPKHFHSA-N
XLogP6.67
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.92
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid (CID 167422395) is 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn([C@@H](Cn3cc(F)cn3)c3ccc(-c4c(C(F)F)ccc(Cl)c4F)cn3)c2)cc1.
What is the InChIKey of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid?
The InChIKey is IXMKZPVSFMLACA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H18ClF4N5O2/c28-21-7-6-20(26(31)32)24(25(21)30)17-5-8-22(33-9-17)23(14-36-13-19(29)11-34-36)37-12-18(10-35-37)15-1-3-16(4-2-15)27(38)39/h1-13,23,26H,14H2,(H,38,39)/t23-/m0/s1.
What are the key properties of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid?
4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 555.92 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167422395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).