N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C28H34F3N5O4 — CID 177368785

IUPACN-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc2c(c1)CCO[C@H]2C(=O)NCC(F)(F)F)C(C1CC1)C1CC1
InChIInChI=1S/C28H34F3N5O4/c1-15(2)36-21(9-11-33-36)25(37)35-23(22(16-3-4-16)17-5-6-17)26(38)34-19-7-8-20-18(13-19)10-12-40-24(20)27(39)32-14-28(29,30)31/h7-9,11,13,15-17,22-24H,3-6,10,12,14H2,1-2H3,(H,32,39)(H,34,38)(H,35,37)/t23?,24-/m1/s1
InChIKeyGYAGIDKYZKDXNN-XMMISQBUSA-N
MW561.61 g/mol
LogP3.93
Rot. Bonds10

About N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368785) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID177368785
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC NameN-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc2c(c1)CCO[C@H]2C(=O)NCC(F)(F)F)C(C1CC1)C1CC1
InChIInChI=1S/C28H34F3N5O4/c1-15(2)36-21(9-11-33-36)25(37)35-23(22(16-3-4-16)17-5-6-17)26(38)34-19-7-8-20-18(13-19)10-12-40-24(20)27(39)32-14-28(29,30)31/h7-9,11,13,15-17,22-24H,3-6,10,12,14H2,1-2H3,(H,32,39)(H,34,38)(H,35,37)/t23?,24-/m1/s1
InChIKeyGYAGIDKYZKDXNN-XMMISQBUSA-N
XLogP3.93
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368727
tert-butyl 5-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-1-(2,2,2-trifluoroethylcarbamoyl)-1,3-dihydroisoindole-2-carboxylate
CID 177368584
N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[1-[2-(trifluoromethoxy)ethylcarbamoyl]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368889
N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368906
N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-3-fluoro-3-methylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368897
N-[(2S)-1-[[(1S)-1-amino-1-methyl-2,3-dihydroinden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368745
N-[(2S)-1,1-dicyclopropyl-3-[[(1R)-1-[methyl-[3,3,3-trifluoro-2-[[(2R)-2-hydroxypropanoyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368662
N-[(2S)-1,1-dicyclopropyl-3-[[1-(6-methyl-2-oxo-1H-pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368818
N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368532
N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368438
N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(3S)-3-[[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]amino]-2,3-dihydro-1-benzofuran-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177368922
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470986

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368785) is N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc2c(c1)CCO[C@H]2C(=O)NCC(F)(F)F)C(C1CC1)C1CC1.
What is the InChIKey of N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is GYAGIDKYZKDXNN-XMMISQBUSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-15(2)36-21(9-11-33-36)25(37)35-23(22(16-3-4-16)17-5-6-17)26(38)34-19-7-8-20-18(13-19)10-12-40-24(20)27(39)32-14-28(29,30)31/h7-9,11,13,15-17,22-24H,3-6,10,12,14H2,1-2H3,(H,32,39)(H,34,38)(H,35,37)/t23?,24-/m1/s1.
What are the key properties of N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(2,2,2-trifluoroethylcarbamoyl)-3,4-dihydro-1H-isochromen-6-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).