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

C25H21F2N5O5 — CID 90980484

IUPAC4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C25H21F2N5O5/c1-14-9-16(5-6-18(14)24(35)36)13-29-23(34)20-11-19(31-21-7-8-30-32(20)21)22(33)28-12-15-3-2-4-17(10-15)37-25(26)27/h2-11,25H,12-13H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyNGTXXEKTVXJZLE-UHFFFAOYSA-N
MW509.47 g/mol
LogP3.20
Rot. Bonds9

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

4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 90980484) has the molecular formula C25H21F2N5O5 and a molecular weight of 509.47 g/mol. Its IUPAC name is 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID90980484
Molecular FormulaC25H21F2N5O5
Molecular Weight509.47 g/mol
Exact Mass509.15
IUPAC Name4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C25H21F2N5O5/c1-14-9-16(5-6-18(14)24(35)36)13-29-23(34)20-11-19(31-21-7-8-30-32(20)21)22(33)28-12-15-3-2-4-17(10-15)37-25(26)27/h2-11,25H,12-13H2,1H3,(H,28,33)(H,29,34)(H,35,36)
InChIKeyNGTXXEKTVXJZLE-UHFFFAOYSA-N
XLogP3.20
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(1S)-4-methyl-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000718
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
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-[(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-[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-methylchroman-6-yl)-2-((4-fluorobenzyl)carbamoyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 71259175
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 90980484) is 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[5-[[3-(difluoromethoxy)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)c3)nc3ccnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is NGTXXEKTVXJZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O5/c1-14-9-16(5-6-18(14)24(35)36)13-29-23(34)20-11-19(31-21-7-8-30-32(20)21)22(33)28-12-15-3-2-4-17(10-15)37-25(26)27/h2-11,25H,12-13H2,1H3,(H,28,33)(H,29,34)(H,35,36).
What are the key properties of 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 509.47 g/mol, XLogP of 3.20, 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]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90980484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).