N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide

C27H19F3N4O2 — CID 71143981

IUPACN-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESCOc1ccc2cc([C@H](NC(=O)c3ccc4cccnc4c3)c3ncccc3C(F)(F)F)cnc2c1
InChIInChI=1S/C27H19F3N4O2/c1-36-20-9-8-17-12-19(15-33-23(17)14-20)24(25-21(27(28,29)30)5-3-11-32-25)34-26(35)18-7-6-16-4-2-10-31-22(16)13-18/h2-15,24H,1H3,(H,34,35)/t24-/m0/s1
InChIKeyCDKKXHHJVXOUKJ-DEOSSOPVSA-N
MW488.47 g/mol
LogP5.72
Rot. Bonds5

About N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide

N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (PubChem CID 71143981) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
PubChem CID71143981
Molecular FormulaC27H19F3N4O2
Molecular Weight488.47 g/mol
Exact Mass488.15
IUPAC NameN-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
SMILESCOc1ccc2cc([C@H](NC(=O)c3ccc4cccnc4c3)c3ncccc3C(F)(F)F)cnc2c1
InChIInChI=1S/C27H19F3N4O2/c1-36-20-9-8-17-12-19(15-33-23(17)14-20)24(25-21(27(28,29)30)5-3-11-32-25)34-26(35)18-7-6-16-4-2-10-31-22(16)13-18/h2-15,24H,1H3,(H,34,35)/t24-/m0/s1
InChIKeyCDKKXHHJVXOUKJ-DEOSSOPVSA-N
XLogP5.72
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The IUPAC name of N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide (CID 71143981) is N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The canonical SMILES for N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is COc1ccc2cc([C@H](NC(=O)c3ccc4cccnc4c3)c3ncccc3C(F)(F)F)cnc2c1.
What is the InChIKey of N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
The InChIKey is CDKKXHHJVXOUKJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c1-36-20-9-8-17-12-19(15-33-23(17)14-20)24(25-21(27(28,29)30)5-3-11-32-25)34-26(35)18-7-6-16-4-2-10-31-22(16)13-18/h2-15,24H,1H3,(H,34,35)/t24-/m0/s1.
What are the key properties of N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide?
N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(7-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide is sourced from PubChem (CID 71143981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).