6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine

C29H35F5N6 — CID 143562703

IUPAC6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine
SMILESC=C(N)N1CCC(N2C(=C)Nc3ncccc32)CC1.C=C1CCCC(c2cccc(F)c2F)CN1CC(F)(F)F
InChIInChI=1S/C15H16F5N.C14H19N5/c1-10-4-2-5-11(8-21(10)9-15(18,19)20)12-6-3-7-13(16)14(12)17;1-10(15)18-8-5-12(6-9-18)19-11(2)17-14-13(19)4-3-7-16-14/h3,6-7,11H,1-2,4-5,8-9H2;3-4,7,12H,1-2,5-6,8-9,15H2,(H,16,17)
InChIKeyUMJYKZYUULOATH-UHFFFAOYSA-N
MW562.63 g/mol
LogP6.29
Rot. Bonds4

About 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine

6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine (PubChem CID 143562703) has the molecular formula C29H35F5N6 and a molecular weight of 562.63 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine
PubChem CID143562703
Molecular FormulaC29H35F5N6
Molecular Weight562.63 g/mol
Exact Mass562.28
IUPAC Name6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine
SMILESC=C(N)N1CCC(N2C(=C)Nc3ncccc32)CC1.C=C1CCCC(c2cccc(F)c2F)CN1CC(F)(F)F
InChIInChI=1S/C15H16F5N.C14H19N5/c1-10-4-2-5-11(8-21(10)9-15(18,19)20)12-6-3-7-13(16)14(12)17;1-10(15)18-8-5-12(6-9-18)19-11(2)17-14-13(19)4-3-7-16-14/h3,6-7,11H,1-2,4-5,8-9H2;3-4,7,12H,1-2,5-6,8-9,15H2,(H,16,17)
InChIKeyUMJYKZYUULOATH-UHFFFAOYSA-N
XLogP6.29
TPSA60.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine with MolForge

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Related Compounds

6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
CID 143562696
1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
CID 24821431
(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one
CID 143201239
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059
6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 91087112
N-[(3R,6S)-4,4-dideuterio-1-(1,1-dideuterio-2,2,2-trifluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 46932504
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11526725
6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide
CID 143218180
[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
N-[(3R,6S)-5,5-dideuterio-1-(1,1-dideuterio-2,2,2-trifluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 46932684
CID 68741617
CID 68741617
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11562547

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine?
The IUPAC name of 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine (CID 143562703) is 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine.
What is the SMILES notation for 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine?
The canonical SMILES for 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine is C=C(N)N1CCC(N2C(=C)Nc3ncccc32)CC1.C=C1CCCC(c2cccc(F)c2F)CN1CC(F)(F)F.
What is the InChIKey of 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine?
The InChIKey is UMJYKZYUULOATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5N.C14H19N5/c1-10-4-2-5-11(8-21(10)9-15(18,19)20)12-6-3-7-13(16)14(12)17;1-10(15)18-8-5-12(6-9-18)19-11(2)17-14-13(19)4-3-7-16-14/h3,6-7,11H,1-2,4-5,8-9H2;3-4,7,12H,1-2,5-6,8-9,15H2,(H,16,17).
What are the key properties of 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine?
6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine has a molecular weight of 562.63 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)-2-methylidene-1-(2,2,2-trifluoroethyl)azepane;1-[4-(2-methylidene-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethenamine is sourced from PubChem (CID 143562703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).