6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine

C28H37F6N7O2 — CID 177333673

IUPAC6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine
SMILESC/N=C/CNC.CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(F)c2C(F)(F)F)c(F)c(NCc2ccn(C)n2)c1C=O
InChIInChI=1S/C22H21F6N5O2.C4H10N2.C2H6/c1-4-10(2)35-21-13(9-34)19(30-8-11-5-6-33(3)32-11)18(25)20(31-21)12-7-14(29)16(23)17(24)15(12)22(26,27)28;1-5-3-4-6-2;1-2/h5-7,9-10H,4,8,29H2,1-3H3,(H,30,31);3,6H,4H2,1-2H3;1-2H3/b;5-3+;
InChIKeyFMQBCYUFPWMTLJ-PTDWBMLLSA-N
MW617.64 g/mol
LogP6.03
Rot. Bonds10

About 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine

6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine (PubChem CID 177333673) has the molecular formula C28H37F6N7O2 and a molecular weight of 617.64 g/mol. Its IUPAC name is 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine.

Molecular Properties

Compound Name6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine
PubChem CID177333673
Molecular FormulaC28H37F6N7O2
Molecular Weight617.64 g/mol
Exact Mass617.29
IUPAC Name6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine
SMILESC/N=C/CNC.CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(F)c2C(F)(F)F)c(F)c(NCc2ccn(C)n2)c1C=O
InChIInChI=1S/C22H21F6N5O2.C4H10N2.C2H6/c1-4-10(2)35-21-13(9-34)19(30-8-11-5-6-33(3)32-11)18(25)20(31-21)12-7-14(29)16(23)17(24)15(12)22(26,27)28;1-5-3-4-6-2;1-2/h5-7,9-10H,4,8,29H2,1-3H3,(H,30,31);3,6H,4H2,1-2H3;1-2H3/b;5-3+;
InChIKeyFMQBCYUFPWMTLJ-PTDWBMLLSA-N
XLogP6.03
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine?
The IUPAC name of 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine (CID 177333673) is 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine.
What is the SMILES notation for 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine?
The canonical SMILES for 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine is C/N=C/CNC.CC.CCC(C)Oc1nc(-c2cc(N)c(F)c(F)c2C(F)(F)F)c(F)c(NCc2ccn(C)n2)c1C=O.
What is the InChIKey of 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine?
The InChIKey is FMQBCYUFPWMTLJ-PTDWBMLLSA-N. The full InChI is InChI=1S/C22H21F6N5O2.C4H10N2.C2H6/c1-4-10(2)35-21-13(9-34)19(30-8-11-5-6-33(3)32-11)18(25)20(31-21)12-7-14(29)16(23)17(24)15(12)22(26,27)28;1-5-3-4-6-2;1-2/h5-7,9-10H,4,8,29H2,1-3H3,(H,30,31);3,6H,4H2,1-2H3;1-2H3/b;5-3+;.
What are the key properties of 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine?
6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine has a molecular weight of 617.64 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-3,4-difluoro-2-(trifluoromethyl)phenyl]-2-butan-2-yloxy-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbaldehyde;ethane;N-methyl-2-methyliminoethanamine is sourced from PubChem (CID 177333673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).