6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene

C37H56F4N6O2 — CID 177333606

IUPAC6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene
SMILESC=C(C)CC.CC.CCCc1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C=O.CNCC(C)NC
InChIInChI=1S/C25H26F4N4O2.C5H14N2.C5H10.C2H6/c1-4-5-20-18(12-35)23(32-10-15-6-7-16(11-34)31-9-15)22(26)24(33-20)17-8-19(30)13(2)14(3)21(17)25(27,28)29;1-5(7-3)4-6-2;1-4-5(2)3;1-2/h6-9,12,34H,4-5,10-11,30H2,1-3H3,(H,32,33);5-7H,4H2,1-3H3;2,4H2,1,3H3;1-2H3
InChIKeyUFJYBTCXSJHNPQ-UHFFFAOYSA-N
MW692.89 g/mol
LogP8.18
Rot. Bonds12

About 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene

6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene (PubChem CID 177333606) has the molecular formula C37H56F4N6O2 and a molecular weight of 692.89 g/mol. Its IUPAC name is 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene.

Molecular Properties

Compound Name6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene
PubChem CID177333606
Molecular FormulaC37H56F4N6O2
Molecular Weight692.89 g/mol
Exact Mass692.44
IUPAC Name6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene
SMILESC=C(C)CC.CC.CCCc1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C=O.CNCC(C)NC
InChIInChI=1S/C25H26F4N4O2.C5H14N2.C5H10.C2H6/c1-4-5-20-18(12-35)23(32-10-15-6-7-16(11-34)31-9-15)22(26)24(33-20)17-8-19(30)13(2)14(3)21(17)25(27,28)29;1-5(7-3)4-6-2;1-4-5(2)3;1-2/h6-9,12,34H,4-5,10-11,30H2,1-3H3,(H,32,33);5-7H,4H2,1-3H3;2,4H2,1,3H3;1-2H3
InChIKeyUFJYBTCXSJHNPQ-UHFFFAOYSA-N
XLogP8.18
TPSA125.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 58.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-Ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 155567536
4-[1-(2,4-Dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470659
4-[1-(2,4-Dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470677
4-[1-(2,4-Dimethyl-1,5-dihydropyrazol-5-yl)ethylamino]-7-fluoro-6-[2-fluoro-6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470738
5-[3-(Cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
CID 150451439
5-[4-Anilino-3-(methylcarbamoyl)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid
CID 150967085
2-(Methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 159734850
2-[[[4-[3-Amino-4-methyl-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
CID 166076560
CID 171528364
CID 171528364
2-[4-[4-Anilino-7-(hydroxymethyl)-3-propanoylquinolin-6-yl]-2-fluorophenyl]heptan-4-one
CID 158140399
N-[3-[4-(hydroxymethyl)-2-pyridinyl]-4-methylphenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 162564124
6-[5-Amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde
CID 177333607

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene?
The IUPAC name of 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene (CID 177333606) is 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene.
What is the SMILES notation for 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene?
The canonical SMILES for 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene is C=C(C)CC.CC.CCCc1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C=O.CNCC(C)NC.
What is the InChIKey of 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene?
The InChIKey is UFJYBTCXSJHNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O2.C5H14N2.C5H10.C2H6/c1-4-5-20-18(12-35)23(32-10-15-6-7-16(11-34)31-9-15)22(26)24(33-20)17-8-19(30)13(2)14(3)21(17)25(27,28)29;1-5(7-3)4-6-2;1-4-5(2)3;1-2/h6-9,12,34H,4-5,10-11,30H2,1-3H3,(H,32,33);5-7H,4H2,1-3H3;2,4H2,1,3H3;1-2H3.
What are the key properties of 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene?
6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene has a molecular weight of 692.89 g/mol, XLogP of 8.18, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde;1-N,2-N-dimethylpropane-1,2-diamine;ethane;2-methylbut-1-ene is sourced from PubChem (CID 177333606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).