5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine

C31H24F5N5O — CID 56597536

IUPAC5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H24F5N5O/c1-18-29(24-4-2-3-9-37-24)40-26-15-21(32)14-23(33)28(26)30(18)39-25-16-27(41-10-12-42-13-11-41)38-17-22(25)19-5-7-20(8-6-19)31(34,35)36/h2-9,14-17H,10-13H2,1H3,(H,38,39,40)
InChIKeyNQMYWTNRLNXDBA-UHFFFAOYSA-N
MW577.56 g/mol
LogP7.54
Rot. Bonds5

About 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine

5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine (PubChem CID 56597536) has the molecular formula C31H24F5N5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
PubChem CID56597536
Molecular FormulaC31H24F5N5O
Molecular Weight577.56 g/mol
Exact Mass577.19
IUPAC Name5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H24F5N5O/c1-18-29(24-4-2-3-9-37-24)40-26-15-21(32)14-23(33)28(26)30(18)39-25-16-27(41-10-12-42-13-11-41)38-17-22(25)19-5-7-20(8-6-19)31(34,35)36/h2-9,14-17H,10-13H2,1H3,(H,38,39,40)
InChIKeyNQMYWTNRLNXDBA-UHFFFAOYSA-N
XLogP7.54
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine (CID 56597536) is 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is NQMYWTNRLNXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F5N5O/c1-18-29(24-4-2-3-9-37-24)40-26-15-21(32)14-23(33)28(26)30(18)39-25-16-27(41-10-12-42-13-11-41)38-17-22(25)19-5-7-20(8-6-19)31(34,35)36/h2-9,14-17H,10-13H2,1H3,(H,38,39,40).
What are the key properties of 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 577.56 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-methyl-N-[2-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 56597536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).