6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid

C24H16ClF5N6O5 — CID 146503866

IUPAC6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cn2)c1)c1cnc(OC(F)F)nc1
InChIInChI=1S/C24H16ClF5N6O5/c1-35(15-9-32-23(33-10-15)41-22(26)27)20(37)12-3-2-4-14(7-12)36-16(18(25)19(34-36)24(28,29)30)11-40-17-6-5-13(8-31-17)21(38)39/h2-10,22H,11H2,1H3,(H,38,39)
InChIKeyREBLJCNFJHXQIK-UHFFFAOYSA-N
MW598.87 g/mol
LogP4.88
Rot. Bonds9

About 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid

6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 146503866) has the molecular formula C24H16ClF5N6O5 and a molecular weight of 598.87 g/mol. Its IUPAC name is 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID146503866
Molecular FormulaC24H16ClF5N6O5
Molecular Weight598.87 g/mol
Exact Mass598.08
IUPAC Name6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cn2)c1)c1cnc(OC(F)F)nc1
InChIInChI=1S/C24H16ClF5N6O5/c1-35(15-9-32-23(33-10-15)41-22(26)27)20(37)12-3-2-4-14(7-12)36-16(18(25)19(34-36)24(28,29)30)11-40-17-6-5-13(8-31-17)21(38)39/h2-10,22H,11H2,1H3,(H,38,39)
InChIKeyREBLJCNFJHXQIK-UHFFFAOYSA-N
XLogP4.88
TPSA132.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.87
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-chloro-2-[3-[methyl(quinolin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 146503877
4-[[4-chloro-2-[3-[(2,2-difluoro-3H-furo[3,2-b]pyridin-6-yl)-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 146503881
4-[[4-chloro-2-[3-[methyl-(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoic acid
CID 135330917
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 142429144
4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid
CID 155316947
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(6-methoxy-3-pyridinyl)-N-methylbenzamide
CID 135331470
N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958
6-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid
CID 159372280
4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]oxy]benzoic acid
CID 155051121
3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 142429099
4-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
CID 142428844
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide
CID 142428816

Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid (CID 146503866) is 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2COc2ccc(C(=O)O)cn2)c1)c1cnc(OC(F)F)nc1.
What is the InChIKey of 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is REBLJCNFJHXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF5N6O5/c1-35(15-9-32-23(33-10-15)41-22(26)27)20(37)12-3-2-4-14(7-12)36-16(18(25)19(34-36)24(28,29)30)11-40-17-6-5-13(8-31-17)21(38)39/h2-10,22H,11H2,1H3,(H,38,39).
What are the key properties of 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid?
6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 598.87 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-2-[3-[[2-(difluoromethoxy)pyrimidin-5-yl]-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 146503866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).