N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide

C26H16ClF3N4O — CID 71144565

IUPACN-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide
SMILESO=C(N[C@@H](c1cnc2ccc(Cl)cc2c1)c1ncccc1C(F)(F)F)c1ccc2cnccc2c1
InChIInChI=1S/C26H16ClF3N4O/c27-20-5-6-22-18(12-20)11-19(14-33-22)23(24-21(26(28,29)30)2-1-8-32-24)34-25(35)16-3-4-17-13-31-9-7-15(17)10-16/h1-14,23H,(H,34,35)/t23-/m0/s1
InChIKeyWDLSOHLKTQASSY-QHCPKHFHSA-N
MW492.89 g/mol
LogP6.37
Rot. Bonds4

About N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide

N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide (PubChem CID 71144565) has the molecular formula C26H16ClF3N4O and a molecular weight of 492.89 g/mol. Its IUPAC name is N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide
PubChem CID71144565
Molecular FormulaC26H16ClF3N4O
Molecular Weight492.89 g/mol
Exact Mass492.10
IUPAC NameN-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide
SMILESO=C(N[C@@H](c1cnc2ccc(Cl)cc2c1)c1ncccc1C(F)(F)F)c1ccc2cnccc2c1
InChIInChI=1S/C26H16ClF3N4O/c27-20-5-6-22-18(12-20)11-19(14-33-22)23(24-21(26(28,29)30)2-1-8-32-24)34-25(35)16-3-4-17-13-31-9-7-15(17)10-16/h1-14,23H,(H,34,35)/t23-/m0/s1
InChIKeyWDLSOHLKTQASSY-QHCPKHFHSA-N
XLogP6.37
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide (CID 71144565) is N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide is O=C(N[C@@H](c1cnc2ccc(Cl)cc2c1)c1ncccc1C(F)(F)F)c1ccc2cnccc2c1.
What is the InChIKey of N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide?
The InChIKey is WDLSOHLKTQASSY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H16ClF3N4O/c27-20-5-6-22-18(12-20)11-19(14-33-22)23(24-21(26(28,29)30)2-1-8-32-24)34-25(35)16-3-4-17-13-31-9-7-15(17)10-16/h1-14,23H,(H,34,35)/t23-/m0/s1.
What are the key properties of N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide?
N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(6-chloroquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 71144565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).