2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide

C24H20ClF3N6O — CID 156830856

IUPAC2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)nn3)[C@H](C)c3ncccc3Cl)ccc2nc1N
InChIInChI=1S/C24H20ClF3N6O/c1-13-10-16-11-15(5-7-19(16)31-22(13)29)23(35)34(14(2)21-18(25)4-3-9-30-21)12-17-6-8-20(33-32-17)24(26,27)28/h3-11,14H,12H2,1-2H3,(H2,29,31)/t14-/m1/s1
InChIKeySBEFRJWHHPHDSD-CQSZACIVSA-N
MW500.91 g/mol
LogP5.39
Rot. Bonds5

About 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide

2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide (PubChem CID 156830856) has the molecular formula C24H20ClF3N6O and a molecular weight of 500.91 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide
PubChem CID156830856
Molecular FormulaC24H20ClF3N6O
Molecular Weight500.91 g/mol
Exact Mass500.13
IUPAC Name2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)nn3)[C@H](C)c3ncccc3Cl)ccc2nc1N
InChIInChI=1S/C24H20ClF3N6O/c1-13-10-16-11-15(5-7-19(16)31-22(13)29)23(35)34(14(2)21-18(25)4-3-9-30-21)12-17-6-8-20(33-32-17)24(26,27)28/h3-11,14H,12H2,1-2H3,(H2,29,31)/t14-/m1/s1
InChIKeySBEFRJWHHPHDSD-CQSZACIVSA-N
XLogP5.39
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide (CID 156830856) is 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)nn3)[C@H](C)c3ncccc3Cl)ccc2nc1N.
What is the InChIKey of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?
The InChIKey is SBEFRJWHHPHDSD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-13-10-16-11-15(5-7-19(16)31-22(13)29)23(35)34(14(2)21-18(25)4-3-9-30-21)12-17-6-8-20(33-32-17)24(26,27)28/h3-11,14H,12H2,1-2H3,(H2,29,31)/t14-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide?
2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide has a molecular weight of 500.91 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-3-methyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).