2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C23H18F4N6O — CID 156830318

IUPAC2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ncccn3)c(F)cc2nc1N
InChIInChI=1S/C23H18F4N6O/c1-13-7-14-8-17(18(24)9-19(14)32-21(13)28)22(34)33(12-20-29-5-2-6-30-20)11-16-4-3-15(10-31-16)23(25,26)27/h2-10H,11-12H2,1H3,(H2,28,32)
InChIKeyGJTVQSPOMBZYIA-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.31
Rot. Bonds5

About 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830318) has the molecular formula C23H18F4N6O and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830318
Molecular FormulaC23H18F4N6O
Molecular Weight470.43 g/mol
Exact Mass470.15
IUPAC Name2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ncccn3)c(F)cc2nc1N
InChIInChI=1S/C23H18F4N6O/c1-13-7-14-8-17(18(24)9-19(14)32-21(13)28)22(34)33(12-20-29-5-2-6-30-20)11-16-4-3-15(10-31-16)23(25,26)27/h2-10H,11-12H2,1H3,(H2,28,32)
InChIKeyGJTVQSPOMBZYIA-UHFFFAOYSA-N
XLogP4.31
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830318) is 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ncccn3)c(F)cc2nc1N.
What is the InChIKey of 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is GJTVQSPOMBZYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O/c1-13-7-14-8-17(18(24)9-19(14)32-21(13)28)22(34)33(12-20-29-5-2-6-30-20)11-16-4-3-15(10-31-16)23(25,26)27/h2-10H,11-12H2,1H3,(H2,28,32).
What are the key properties of 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 470.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-3-methyl-N-(pyrimidin-2-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).