6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde

C25H26F4N4O2 — CID 177333607

IUPAC6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde
SMILESCCCc1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C=O
InChIInChI=1S/C25H26F4N4O2/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/h6-9,12,34H,4-5,10-11,30H2,1-3H3,(H,32,33)
InChIKeyRRORGIIONDUVSP-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.37
Rot. Bonds8

About 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde

6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde (PubChem CID 177333607) has the molecular formula C25H26F4N4O2 and a molecular weight of 490.50 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.

Molecular Properties

Compound Name6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde
PubChem CID177333607
Molecular FormulaC25H26F4N4O2
Molecular Weight490.50 g/mol
Exact Mass490.20
IUPAC Name6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde
SMILESCCCc1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C=O
InChIInChI=1S/C25H26F4N4O2/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/h6-9,12,34H,4-5,10-11,30H2,1-3H3,(H,32,33)
InChIKeyRRORGIIONDUVSP-UHFFFAOYSA-N
XLogP5.37
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1,6-naphthyridine-3-carboxamide
CID 56951563
4-(2-Ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 155567536
3-[[5-Carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]benzoic acid
CID 58440146
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(hydroxymethyl)-4-(2-methylphenyl)pyridine-3-carboxamide
CID 91255265
N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide
CID 126629396
2-(ethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
CID 126629398
N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide
CID 126629401
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
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(hydroxymethyl)phenyl]-2,3-dimethylphenyl]pyridine-3-carboxamide
CID 141602128
N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 144880712

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?
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 (CID 177333607) is 6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde.
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?
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 is CCCc1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C=O.
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?
The InChIKey is RRORGIIONDUVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O2/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/h6-9,12,34H,4-5,10-11,30H2,1-3H3,(H,32,33).
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?
6-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-propylpyridine-3-carbaldehyde has a molecular weight of 490.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 177333607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).