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

C25H22FN5O2 — CID 155534373

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cn[nH]c2)ccc1F
InChIInChI=1S/C25H22FN5O2/c26-21-10-9-17(11-15(21)12-27)30-24(32)22-19-7-3-4-8-20(19)25(33)31(18-5-1-2-6-18)23(22)16-13-28-29-14-16/h3-4,7-11,13-14,18,22-23H,1-2,5-6H2,(H,28,29)(H,30,32)/t22-,23+/m0/s1
InChIKeyYWASIOZRFZIDNW-XZOQPEGZSA-N
MW443.48 g/mol
LogP4.28
Rot. Bonds4

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

(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155534373) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155534373
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cn[nH]c2)ccc1F
InChIInChI=1S/C25H22FN5O2/c26-21-10-9-17(11-15(21)12-27)30-24(32)22-19-7-3-4-8-20(19)25(33)31(18-5-1-2-6-18)23(22)16-13-28-29-14-16/h3-4,7-11,13-14,18,22-23H,1-2,5-6H2,(H,28,29)(H,30,32)/t22-,23+/m0/s1
InChIKeyYWASIOZRFZIDNW-XZOQPEGZSA-N
XLogP4.28
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.28
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)-1-oxo-3-(1H-pyrazole-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 122488860
(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-(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-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1H-pyrazol-5-yl)benzoyl]amino]methyl]benzamide
CID 68011402
3-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90375298
4-[1-[4-Methyl-3-(1H-pyrazol-3-yl)benzoyl]-4-piperidinyl]benzonitrile
CID 90066665

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 155534373) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide is N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cn[nH]c2)ccc1F.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YWASIOZRFZIDNW-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-21-10-9-17(11-15(21)12-27)30-24(32)22-19-7-3-4-8-20(19)25(33)31(18-5-1-2-6-18)23(22)16-13-28-29-14-16/h3-4,7-11,13-14,18,22-23H,1-2,5-6H2,(H,28,29)(H,30,32)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.28, 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)-2-cyclopentyl-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155534373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).