(4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C27H20F4N4O3 — CID 168786365

IUPAC(4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)C2c2ccc(OC3CC3)nc2)ccc1F
InChIInChI=1S/C27H20F4N4O3/c28-21-9-6-17(11-16(21)12-32)34-25(36)23-19-3-1-2-4-20(19)26(37)35(14-27(29,30)31)24(23)15-5-10-22(33-13-15)38-18-7-8-18/h1-6,9-11,13,18,23-24H,7-8,14H2,(H,34,36)/t23-,24?/m0/s1
InChIKeyKYICPNWURYGJCB-UXMRNZNESA-N
MW524.47 g/mol
LogP5.12
Rot. Bonds6

About (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 168786365) has the molecular formula C27H20F4N4O3 and a molecular weight of 524.47 g/mol. Its IUPAC name is (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID168786365
Molecular FormulaC27H20F4N4O3
Molecular Weight524.47 g/mol
Exact Mass524.15
IUPAC Name(4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)C2c2ccc(OC3CC3)nc2)ccc1F
InChIInChI=1S/C27H20F4N4O3/c28-21-9-6-17(11-16(21)12-32)34-25(36)23-19-3-1-2-4-20(19)26(37)35(14-27(29,30)31)24(23)15-5-10-22(33-13-15)38-18-7-8-18/h1-6,9-11,13,18,23-24H,7-8,14H2,(H,34,36)/t23-,24?/m0/s1
InChIKeyKYICPNWURYGJCB-UXMRNZNESA-N
XLogP5.12
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (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) is (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)C2c2ccc(OC3CC3)nc2)ccc1F.
What is the InChIKey of (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KYICPNWURYGJCB-UXMRNZNESA-N. The full InChI is InChI=1S/C27H20F4N4O3/c28-21-9-6-17(11-16(21)12-32)34-25(36)23-19-3-1-2-4-20(19)26(37)35(14-27(29,30)31)24(23)15-5-10-22(33-13-15)38-18-7-8-18/h1-6,9-11,13,18,23-24H,7-8,14H2,(H,34,36)/t23-,24?/m0/s1.
What are the key properties of (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 524.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-cyano-4-fluorophenyl)-3-(6-cyclopropyloxy-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 168786365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).