(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C23H18F3N5O2 — CID 122488832

IUPAC(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCn1cc([C@H]2[C@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1
InChIInChI=1S/C23H18F3N5O2/c1-30-12-15(11-28-30)20-19(21(32)29-16-6-4-5-14(9-16)10-27)17-7-2-3-8-18(17)22(33)31(20)13-23(24,25)26/h2-9,11-12,19-20H,13H2,1H3,(H,29,32)/t19-,20+/m1/s1
InChIKeyHWPBLGMXZFBSRA-UXHICEINSA-N
MW453.42 g/mol
LogP3.77
Rot. Bonds4

About (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 122488832) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID122488832
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCn1cc([C@H]2[C@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1
InChIInChI=1S/C23H18F3N5O2/c1-30-12-15(11-28-30)20-19(21(32)29-16-6-4-5-14(9-16)10-27)17-7-2-3-8-18(17)22(33)31(20)13-23(24,25)26/h2-9,11-12,19-20H,13H2,1H3,(H,29,32)/t19-,20+/m1/s1
InChIKeyHWPBLGMXZFBSRA-UXHICEINSA-N
XLogP3.77
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71271756
N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71529742
(3R,4R)-N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 122488842
N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71271578
(3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 90348156
(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 168786363
(4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 168786365
(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71276314
(3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 90348155
N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71272324
(3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 71276343
1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 122488832) is (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is Cn1cc([C@H]2[C@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1.
What is the InChIKey of (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HWPBLGMXZFBSRA-UXHICEINSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-30-12-15(11-28-30)20-19(21(32)29-16-6-4-5-14(9-16)10-27)17-7-2-3-8-18(17)22(33)31(20)13-23(24,25)26/h2-9,11-12,19-20H,13H2,1H3,(H,29,32)/t19-,20+/m1/s1.
What are the key properties of (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 122488832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).