6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane

C30H39F5N6O3 — CID 177333667

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane
SMILESCC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C(=O)NCCNC
InChIInChI=1S/C28H33F5N6O3.C2H6/c1-5-14(2)42-27-20(26(41)36-9-8-35-4)25(38-12-16-6-7-17(13-40)37-11-16)23(30)24(39-27)18-10-19(34)22(29)15(3)21(18)28(31,32)33;1-2/h6-7,10-11,14,35,40H,5,8-9,12-13,34H2,1-4H3,(H,36,41)(H,38,39);1-2H3
InChIKeyOWLNGAZAGQBZIQ-UHFFFAOYSA-N
MW626.67 g/mol
LogP5.59
Rot. Bonds12

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane (PubChem CID 177333667) has the molecular formula C30H39F5N6O3 and a molecular weight of 626.67 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane
PubChem CID177333667
Molecular FormulaC30H39F5N6O3
Molecular Weight626.67 g/mol
Exact Mass626.30
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane
SMILESCC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C(=O)NCCNC
InChIInChI=1S/C28H33F5N6O3.C2H6/c1-5-14(2)42-27-20(26(41)36-9-8-35-4)25(38-12-16-6-7-17(13-40)37-11-16)23(30)24(39-27)18-10-19(34)22(29)15(3)21(18)28(31,32)33;1-2/h6-7,10-11,14,35,40H,5,8-9,12-13,34H2,1-4H3,(H,36,41)(H,38,39);1-2H3
InChIKeyOWLNGAZAGQBZIQ-UHFFFAOYSA-N
XLogP5.59
TPSA134.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane (CID 177333667) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane is CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2ccc(CO)nc2)c1C(=O)NCCNC.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane?
The InChIKey is OWLNGAZAGQBZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N6O3.C2H6/c1-5-14(2)42-27-20(26(41)36-9-8-35-4)25(38-12-16-6-7-17(13-40)37-11-16)23(30)24(39-27)18-10-19(34)22(29)15(3)21(18)28(31,32)33;1-2/h6-7,10-11,14,35,40H,5,8-9,12-13,34H2,1-4H3,(H,36,41)(H,38,39);1-2H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane has a molecular weight of 626.67 g/mol, XLogP of 5.59, 12 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-butan-2-yloxy-5-fluoro-4-[[6-(hydroxymethyl)-3-pyridinyl]methylamino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 177333667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).