6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine

C31H43F5N6O3 — CID 177333489

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine
SMILESCC.CCCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cccc(=O)[nH]2)c1C=O.CN
InChIInChI=1S/C28H32F5N5O3.C2H6.CH5N/c1-4-5-10-35-11-9-15(2)41-27-19(14-39)25(36-13-17-7-6-8-21(40)37-17)24(30)26(38-27)18-12-20(34)23(29)16(3)22(18)28(31,32)33;2*1-2/h6-8,12,14-15,35H,4-5,9-11,13,34H2,1-3H3,(H,36,38)(H,37,40);1-2H3;2H2,1H3
InChIKeyYTJIAYBONMGJOO-UHFFFAOYSA-N
MW642.71 g/mol
LogP6.20
Rot. Bonds13

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine (PubChem CID 177333489) has the molecular formula C31H43F5N6O3 and a molecular weight of 642.71 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine
PubChem CID177333489
Molecular FormulaC31H43F5N6O3
Molecular Weight642.71 g/mol
Exact Mass642.33
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine
SMILESCC.CCCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cccc(=O)[nH]2)c1C=O.CN
InChIInChI=1S/C28H32F5N5O3.C2H6.CH5N/c1-4-5-10-35-11-9-15(2)41-27-19(14-39)25(36-13-17-7-6-8-21(40)37-17)24(30)26(38-27)18-12-20(34)23(29)16(3)22(18)28(31,32)33;2*1-2/h6-8,12,14-15,35H,4-5,9-11,13,34H2,1-3H3,(H,36,38)(H,37,40);1-2H3;2H2,1H3
InChIKeyYTJIAYBONMGJOO-UHFFFAOYSA-N
XLogP6.20
TPSA148.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(methylaminomethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896165
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 18387327
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide
CID 56847814
N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848234
N-[(4-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848281
2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848386
6-(2,6-diethylphenyl)-4-ethoxy-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 66994195
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 88337116
3-(2-ethoxypyridin-3-yl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 146361724
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine
CID 160615170
N-[2-[[1-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-3-ethoxybut-3-enyl]amino]-2-oxoethyl]-2-methoxy-6-methylpyridine-3-carboxamide
CID 172377114

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine (CID 177333489) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine is CC.CCCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cccc(=O)[nH]2)c1C=O.CN.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine?
The InChIKey is YTJIAYBONMGJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N5O3.C2H6.CH5N/c1-4-5-10-35-11-9-15(2)41-27-19(14-39)25(36-13-17-7-6-8-21(40)37-17)24(30)26(38-27)18-12-20(34)23(29)16(3)22(18)28(31,32)33;2*1-2/h6-8,12,14-15,35H,4-5,9-11,13,34H2,1-3H3,(H,36,38)(H,37,40);1-2H3;2H2,1H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine has a molecular weight of 642.71 g/mol, XLogP of 6.20, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-[4-(butylamino)butan-2-yloxy]-5-fluoro-4-[(6-oxo-1H-pyridin-2-yl)methylamino]pyridine-3-carbaldehyde;ethane;methanamine is sourced from PubChem (CID 177333489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).