6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine

C30H41F5N6O2 — CID 177333736

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine
SMILESCC(C)CC1(C)CCN1.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnoc2)c1C=O.CN
InChIInChI=1S/C21H19F5N4O2.C8H17N.CH5N/c1-3-4-15-13(8-31)19(28-6-11-7-29-32-9-11)18(23)20(30-15)12-5-14(27)17(22)10(2)16(12)21(24,25)26;1-7(2)6-8(3)4-5-9-8;1-2/h5,7-9H,3-4,6,27H2,1-2H3,(H,28,30);7,9H,4-6H2,1-3H3;2H2,1H3
InChIKeyRVZUSYHVPKIIOT-UHFFFAOYSA-N
MW612.69 g/mol
LogP6.66
Rot. Bonds9

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine (PubChem CID 177333736) has the molecular formula C30H41F5N6O2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine
PubChem CID177333736
Molecular FormulaC30H41F5N6O2
Molecular Weight612.69 g/mol
Exact Mass612.32
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine
SMILESCC(C)CC1(C)CCN1.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnoc2)c1C=O.CN
InChIInChI=1S/C21H19F5N4O2.C8H17N.CH5N/c1-3-4-15-13(8-31)19(28-6-11-7-29-32-9-11)18(23)20(30-15)12-5-14(27)17(22)10(2)16(12)21(24,25)26;1-7(2)6-8(3)4-5-9-8;1-2/h5,7-9H,3-4,6,27H2,1-2H3,(H,28,30);7,9H,4-6H2,1-3H3;2H2,1H3
InChIKeyRVZUSYHVPKIIOT-UHFFFAOYSA-N
XLogP6.66
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[5-Amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(3,3,3-trifluoro-2-methylpropyl)azetidine
CID 177333888
6-[5-Amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde
CID 177333737
6-[5-Amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine
CID 177333731
2-methyl-3-(methylamino)-5-(6-methyl-3-pyridinyl)-N-(1,2-oxazol-4-ylmethyl)benzamide
CID 159756400

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine (CID 177333736) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine is CC(C)CC1(C)CCN1.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cnoc2)c1C=O.CN.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?
The InChIKey is RVZUSYHVPKIIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2.C8H17N.CH5N/c1-3-4-15-13(8-31)19(28-6-11-7-29-32-9-11)18(23)20(30-15)12-5-14(27)17(22)10(2)16(12)21(24,25)26;1-7(2)6-8(3)4-5-9-8;1-2/h5,7-9H,3-4,6,27H2,1-2H3,(H,28,30);7,9H,4-6H2,1-3H3;2H2,1H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine has a molecular weight of 612.69 g/mol, XLogP of 6.66, 9 rotatable bonds, 4 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]-5-fluoro-4-(1,2-oxazol-4-ylmethylamino)-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine is sourced from PubChem (CID 177333736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).