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

C26H18FN5O2 — CID 155533724

IUPAC(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(c3ccccc3)[C@@H]2c2cn[nH]c2)ccc1F
InChIInChI=1S/C26H18FN5O2/c27-22-11-10-18(12-16(22)13-28)31-25(33)23-20-8-4-5-9-21(20)26(34)32(19-6-2-1-3-7-19)24(23)17-14-29-30-15-17/h1-12,14-15,23-24H,(H,29,30)(H,31,33)/t23-,24+/m0/s1
InChIKeyMAVKILGUBBPDKA-BJKOFHAPSA-N
MW451.46 g/mol
LogP4.54
Rot. Bonds4

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

(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155533724) has the molecular formula C26H18FN5O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155533724
Molecular FormulaC26H18FN5O2
Molecular Weight451.46 g/mol
Exact Mass451.14
IUPAC Name(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(c3ccccc3)[C@@H]2c2cn[nH]c2)ccc1F
InChIInChI=1S/C26H18FN5O2/c27-22-11-10-18(12-16(22)13-28)31-25(33)23-20-8-4-5-9-21(20)26(34)32(19-6-2-1-3-7-19)24(23)17-14-29-30-15-17/h1-12,14-15,23-24H,(H,29,30)(H,31,33)/t23-,24+/m0/s1
InChIKeyMAVKILGUBBPDKA-BJKOFHAPSA-N
XLogP4.54
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.54
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)-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-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1H-pyrazol-5-yl)benzoyl]amino]methyl]benzamide
CID 68011402
4-cyano-N-{1-[3-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}benzamide
CID 49665629
N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-3-fluoro-2-methylbenzamide
CID 18940528

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 155533724) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide is N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(c3ccccc3)[C@@H]2c2cn[nH]c2)ccc1F.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MAVKILGUBBPDKA-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H18FN5O2/c27-22-11-10-18(12-16(22)13-28)31-25(33)23-20-8-4-5-9-21(20)26(34)32(19-6-2-1-3-7-19)24(23)17-14-29-30-15-17/h1-12,14-15,23-24H,(H,29,30)(H,31,33)/t23-,24+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 4.54, 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-2-phenyl-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155533724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).