7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine

C25H31F2N3O — CID 163791404

IUPAC7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine
SMILESCC(CCCN)CC(C)(C)COc1ncc(-c2ccnc3ccccc23)cc1C(F)F
InChIInChI=1S/C25H31F2N3O/c1-17(7-6-11-28)14-25(2,3)16-31-24-21(23(26)27)13-18(15-30-24)19-10-12-29-22-9-5-4-8-20(19)22/h4-5,8-10,12-13,15,17,23H,6-7,11,14,16,28H2,1-3H3
InChIKeyMXCIEPFVZPYVRA-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.40
Rot. Bonds10

About 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine

7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine (PubChem CID 163791404) has the molecular formula C25H31F2N3O and a molecular weight of 427.54 g/mol. Its IUPAC name is 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine.

Molecular Properties

Compound Name7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine
PubChem CID163791404
Molecular FormulaC25H31F2N3O
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine
SMILESCC(CCCN)CC(C)(C)COc1ncc(-c2ccnc3ccccc23)cc1C(F)F
InChIInChI=1S/C25H31F2N3O/c1-17(7-6-11-28)14-25(2,3)16-31-24-21(23(26)27)13-18(15-30-24)19-10-12-29-22-9-5-4-8-20(19)22/h4-5,8-10,12-13,15,17,23H,6-7,11,14,16,28H2,1-3H3
InChIKeyMXCIEPFVZPYVRA-UHFFFAOYSA-N
XLogP6.40
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[[5-(7-chloroquinolin-4-yl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 129279919
5-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118420069
1-[[3-(difluoromethyl)-5-(7-fluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 129279910
5-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 118419876
4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline
CID 158009232
5-[[5-(7-fluoroquinolin-4-yl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118420340
(2S)-1-[[5-(7-fluoroquinolin-4-yl)-3-methyl-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118429942
(1R)-1-quinolin-4-ylbutane-1,4-diamine;hydrochloride
CID 171216978
benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282435
4,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 142797261
(2S)-1-[(4-chloro-6-quinolin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine
CID 118429910
1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 123291908

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine?
The IUPAC name of 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine (CID 163791404) is 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine.
What is the SMILES notation for 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine?
The canonical SMILES for 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine is CC(CCCN)CC(C)(C)COc1ncc(-c2ccnc3ccccc23)cc1C(F)F.
What is the InChIKey of 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine?
The InChIKey is MXCIEPFVZPYVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O/c1-17(7-6-11-28)14-25(2,3)16-31-24-21(23(26)27)13-18(15-30-24)19-10-12-29-22-9-5-4-8-20(19)22/h4-5,8-10,12-13,15,17,23H,6-7,11,14,16,28H2,1-3H3.
What are the key properties of 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine?
7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine has a molecular weight of 427.54 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine is sourced from PubChem (CID 163791404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).