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

C25H20F3N5O4 — CID 12002049

IUPAC2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C25H20F3N5O4/c1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)25(26,27)28/h2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyBBDPPSOBUSOCTR-UHFFFAOYSA-N
MW511.46 g/mol
LogP3.61
Rot. Bonds7

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

2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 12002049) has the molecular formula C25H20F3N5O4 and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
PubChem CID12002049
Molecular FormulaC25H20F3N5O4
Molecular Weight511.46 g/mol
Exact Mass511.15
IUPAC Name2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C25H20F3N5O4/c1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)25(26,27)28/h2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyBBDPPSOBUSOCTR-UHFFFAOYSA-N
XLogP3.61
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 12002049) is 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BBDPPSOBUSOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4/c1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)25(26,27)28/h2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37).
What are the key properties of 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 511.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 12002049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).