4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid

C26H22ClF3N2O3 — CID 134261941

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
SMILESCC1CC1CC(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(C(F)F)ccc(Cl)c2F)cn1
InChIInChI=1S/C26H22ClF3N2O3/c1-13-10-16(13)11-19(25(33)32-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-31-21)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,32,33)(H,34,35)
InChIKeyBDTVGQNFIDWBFO-UHFFFAOYSA-N
MW502.92 g/mol
LogP6.95
Rot. Bonds8

About 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid (PubChem CID 134261941) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
PubChem CID134261941
Molecular FormulaC26H22ClF3N2O3
Molecular Weight502.92 g/mol
Exact Mass502.13
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid
SMILESCC1CC1CC(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(C(F)F)ccc(Cl)c2F)cn1
InChIInChI=1S/C26H22ClF3N2O3/c1-13-10-16(13)11-19(25(33)32-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-31-21)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,32,33)(H,34,35)
InChIKeyBDTVGQNFIDWBFO-UHFFFAOYSA-N
XLogP6.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid (CID 134261941) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid is CC1CC1CC(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(C(F)F)ccc(Cl)c2F)cn1.
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
The InChIKey is BDTVGQNFIDWBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-13-10-16(13)11-19(25(33)32-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-31-21)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid has a molecular weight of 502.92 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-(2-methylcyclopropyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).