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

C25H20F3N5O5 — CID 91406903

IUPAC4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C25H20F3N5O5/c1-13-7-15(5-6-17(13)24(36)37)11-30-23(35)20-9-19(32-21-18(26)12-31-33(20)21)22(34)29-10-14-3-2-4-16(8-14)38-25(27)28/h2-9,12,25H,10-11H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyCJHGOJXJQJQKSV-UHFFFAOYSA-N
MW527.46 g/mol
LogP3.34
Rot. Bonds9

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

4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 91406903) has the molecular formula C25H20F3N5O5 and a molecular weight of 527.46 g/mol. Its IUPAC name is 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID91406903
Molecular FormulaC25H20F3N5O5
Molecular Weight527.46 g/mol
Exact Mass527.14
IUPAC Name4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O
InChIInChI=1S/C25H20F3N5O5/c1-13-7-15(5-6-17(13)24(36)37)11-30-23(35)20-9-19(32-21-18(26)12-31-33(20)21)22(34)29-10-14-3-2-4-16(8-14)38-25(27)28/h2-9,12,25H,10-11H2,1H3,(H,29,34)(H,30,35)(H,36,37)
InChIKeyCJHGOJXJQJQKSV-UHFFFAOYSA-N
XLogP3.34
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 78320750
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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
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PI3K|A inhibitor 5
CID 155384203
(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
5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57396778
(2S)-2-tert-butoxy-2-[2-[(3-ethyl-4-fluoro-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258177
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-2-methoxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258201
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-2-[(4-fluoro-3-propyl-phenyl)methylcarbamoyl]-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258202
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-3-methoxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258205
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-2-[(4-fluoro-3-methyl-phenyl)methylcarbamoyl]-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71259095

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 91406903) is 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is CJHGOJXJQJQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5/c1-13-7-15(5-6-17(13)24(36)37)11-30-23(35)20-9-19(32-21-18(26)12-31-33(20)21)22(34)29-10-14-3-2-4-16(8-14)38-25(27)28/h2-9,12,25H,10-11H2,1H3,(H,29,34)(H,30,35)(H,36,37).
What are the key properties of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 527.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 91406903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).