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

C25H19F4N5O4 — CID 12002050

IUPAC4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C25H19F4N5O4/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)25(27,28)29/h2-9,12H,10-11H2,1H3,(H,30,35)(H,31,36)(H,37,38)
InChIKeyRYQAVQNHNWHOEY-UHFFFAOYSA-N
MW529.45 g/mol
LogP3.75
Rot. Bonds7

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

4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 12002050) has the molecular formula C25H19F4N5O4 and a molecular weight of 529.45 g/mol. Its IUPAC name is 4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID12002050
Molecular FormulaC25H19F4N5O4
Molecular Weight529.45 g/mol
Exact Mass529.14
IUPAC Name4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C25H19F4N5O4/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)25(27,28)29/h2-9,12H,10-11H2,1H3,(H,30,35)(H,31,36)(H,37,38)
InChIKeyRYQAVQNHNWHOEY-UHFFFAOYSA-N
XLogP3.75
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 12002050) is 4-[[[3-fluoro-5-[[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is RYQAVQNHNWHOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O4/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)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-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 529.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-fluoro-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 12002050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).