4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

C25H19F4N5O5 — CID 90773669

IUPAC4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C25H19F4N5O5/c1-13-7-15(5-6-17(13)24(37)38)11-31-23(36)20-9-19(33-21-18(26)12-32-34(20)21)22(35)30-10-14-3-2-4-16(8-14)39-25(27,28)29/h2-9,12H,10-11H2,1H3,(H,30,35)(H,31,36)(H,37,38)
InChIKeyQCUINAUAQLLUEC-UHFFFAOYSA-N
MW545.45 g/mol
LogP3.63
Rot. Bonds8

About 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 90773669) has the molecular formula C25H19F4N5O5 and a molecular weight of 545.45 g/mol. Its IUPAC name is 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID90773669
Molecular FormulaC25H19F4N5O5
Molecular Weight545.45 g/mol
Exact Mass545.13
IUPAC Name4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C25H19F4N5O5/c1-13-7-15(5-6-17(13)24(37)38)11-31-23(36)20-9-19(33-21-18(26)12-32-34(20)21)22(35)30-10-14-3-2-4-16(8-14)39-25(27,28)29/h2-9,12H,10-11H2,1H3,(H,30,35)(H,31,36)(H,37,38)
InChIKeyQCUINAUAQLLUEC-UHFFFAOYSA-N
XLogP3.63
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Bay-1217389
CID 78320750
N-cyclopropyl-4-[6-(3-fluoro-4-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735277
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-2-hydroxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71267862
(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129078179
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-(4-hydroxy-4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383503
N-cyclopropyl-4-[6-(3-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735120
N-cyclopropyl-4-[6-[1-(3-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735121
N-cyclopropyl-4-[6-[1-(4-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735274
N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735601

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 90773669) is 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is QCUINAUAQLLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O5/c1-13-7-15(5-6-17(13)24(37)38)11-31-23(36)20-9-19(33-21-18(26)12-32-34(20)21)22(35)30-10-14-3-2-4-16(8-14)39-25(27,28)29/h2-9,12H,10-11H2,1H3,(H,30,35)(H,31,36)(H,37,38).
What are the key properties of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 545.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90773669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).