(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C22H15F4N5O2 — CID 122488860

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cn[nH]c2)ccc1F
InChIInChI=1S/C22H15F4N5O2/c23-17-6-5-14(7-12(17)8-27)30-20(32)18-15-3-1-2-4-16(15)21(33)31(11-22(24,25)26)19(18)13-9-28-29-10-13/h1-7,9-10,18-19H,11H2,(H,28,29)(H,30,32)/t18-,19+/m0/s1
InChIKeyZKZZTOXSLJNDHR-RBUKOAKNSA-N
MW457.39 g/mol
LogP3.90
Rot. Bonds4

About (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 122488860) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID122488860
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cn[nH]c2)ccc1F
InChIInChI=1S/C22H15F4N5O2/c23-17-6-5-14(7-12(17)8-27)30-20(32)18-15-3-1-2-4-16(15)21(33)31(11-22(24,25)26)19(18)13-9-28-29-10-13/h1-7,9-10,18-19H,11H2,(H,28,29)(H,30,32)/t18-,19+/m0/s1
InChIKeyZKZZTOXSLJNDHR-RBUKOAKNSA-N
XLogP3.90
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71276323
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 122488859
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 122488861
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-ethylbutyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 155514635
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridazin-4-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 155532696
(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 155533724
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 155534373
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(cyclopropylmethyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 155548175
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 56600345
N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-2-methylbenzamide
CID 18940528
N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide
CID 18940534
N-[3-(1H-pyrazol-4-yl)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44547431

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 122488860) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cn[nH]c2)ccc1F.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZKZZTOXSLJNDHR-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H15F4N5O2/c23-17-6-5-14(7-12(17)8-27)30-20(32)18-15-3-1-2-4-16(15)21(33)31(11-22(24,25)26)19(18)13-9-28-29-10-13/h1-7,9-10,18-19H,11H2,(H,28,29)(H,30,32)/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 457.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 122488860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).