4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

C24H18F3N5O4 — CID 12002052

IUPAC4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C24H18F3N5O4/c1-12-6-13(2-4-15(12)24(35)36)9-29-23(34)20-8-19(31-21-18(27)11-30-32(20)21)22(33)28-10-14-3-5-16(25)17(26)7-14/h2-8,11H,9-10H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyLRYBPKHACOLZQB-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.01
Rot. Bonds7

About 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 12002052) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID12002052
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Name4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C24H18F3N5O4/c1-12-6-13(2-4-15(12)24(35)36)9-29-23(34)20-8-19(31-21-18(27)11-30-32(20)21)22(33)28-10-14-3-5-16(25)17(26)7-14/h2-8,11H,9-10H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyLRYBPKHACOLZQB-UHFFFAOYSA-N
XLogP3.01
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 12002052) is 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(F)cnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is LRYBPKHACOLZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-12-6-13(2-4-15(12)24(35)36)9-29-23(34)20-8-19(31-21-18(27)11-30-32(20)21)22(33)28-10-14-3-5-16(25)17(26)7-14/h2-8,11H,9-10H2,1H3,(H,28,33)(H,29,34)(H,35,36).
What are the key properties of 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 497.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 12002052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).