7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H22F4N6O3 — CID 59461910

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C27H22F4N6O3/c1-13-16(14(2)38)3-4-18-17(13)5-6-20(18)36-26(40)22-10-21(35-24-19(28)12-34-37(22)24)25(39)33-11-15-7-8-32-23(9-15)27(29,30)31/h3-4,7-10,12,20H,5-6,11H2,1-2H3,(H,33,39)(H,36,40)/t20-/m0/s1
InChIKeyXXHPTYDNKHDGPS-FQEVSTJZSA-N
MW554.50 g/mol
LogP4.14
Rot. Bonds6

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461910) has the molecular formula C27H22F4N6O3 and a molecular weight of 554.50 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461910
Molecular FormulaC27H22F4N6O3
Molecular Weight554.50 g/mol
Exact Mass554.17
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C27H22F4N6O3/c1-13-16(14(2)38)3-4-18-17(13)5-6-20(18)36-26(40)22-10-21(35-24-19(28)12-34-37(22)24)25(39)33-11-15-7-8-32-23(9-15)27(29,30)31/h3-4,7-10,12,20H,5-6,11H2,1-2H3,(H,33,39)(H,36,40)/t20-/m0/s1
InChIKeyXXHPTYDNKHDGPS-FQEVSTJZSA-N
XLogP4.14
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,5-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]pyrazole-3-carboxamide
CID 58379681
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-cyclopropyl-4-[6-[1-(2,3-difluorophenyl)cyclopropyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735441
CID 86763967
CID 86763967
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 145962597
2-[(3,4-Difluorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155566604
[5-(4-Fluorophenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[2-(3-pyridinyl)-1-piperidinyl]methanone
CID 4917700
(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
7-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 25061133

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461910) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccnc(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is XXHPTYDNKHDGPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22F4N6O3/c1-13-16(14(2)38)3-4-18-17(13)5-6-20(18)36-26(40)22-10-21(35-24-19(28)12-34-37(22)24)25(39)33-11-15-7-8-32-23(9-15)27(29,30)31/h3-4,7-10,12,20H,5-6,11H2,1-2H3,(H,33,39)(H,36,40)/t20-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 554.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).