2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine

C31H33FN6O — CID 167274738

IUPAC2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine
SMILESCCCCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(C(C)(C)N)cc(C)c3o2)nc(C2CC2)c1
InChIInChI=1S/C31H33FN6O/c1-5-6-11-38-17-34-37-29(38)24-16-22(32)9-10-23(24)20-13-25(19-7-8-19)35-27(14-20)30-36-26-15-21(31(3,4)33)12-18(2)28(26)39-30/h9-10,12-17,19H,5-8,11,33H2,1-4H3
InChIKeyAMLJYSQLZOSDFH-UHFFFAOYSA-N
MW524.64 g/mol
LogP7.13
Rot. Bonds8

About 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine

2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine (PubChem CID 167274738) has the molecular formula C31H33FN6O and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine
PubChem CID167274738
Molecular FormulaC31H33FN6O
Molecular Weight524.64 g/mol
Exact Mass524.27
IUPAC Name2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine
SMILESCCCCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(C(C)(C)N)cc(C)c3o2)nc(C2CC2)c1
InChIInChI=1S/C31H33FN6O/c1-5-6-11-38-17-34-37-29(38)24-16-22(32)9-10-23(24)20-13-25(19-7-8-19)35-27(14-20)30-36-26-15-21(31(3,4)33)12-18(2)28(26)39-30/h9-10,12-17,19H,5-8,11,33H2,1-4H3
InChIKeyAMLJYSQLZOSDFH-UHFFFAOYSA-N
XLogP7.13
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone
CID 166557651
N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
CID 166557579
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-fluoro-7-methyl-1,3-benzoxazole-5-carbaldehyde
CID 166556702
(2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine
CID 166556590
cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166557843
4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 166557833
1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile
CID 166556323
cis-(1S,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166557054
[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
CID 166557321
2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole
CID 166557961
cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166557809
N-(cyclobutylmethyl)-2,2,2-trifluoro-1-[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]ethanamine
CID 166556326

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine?
The IUPAC name of 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine (CID 167274738) is 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine.
What is the SMILES notation for 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine?
The canonical SMILES for 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine is CCCCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(C(C)(C)N)cc(C)c3o2)nc(C2CC2)c1.
What is the InChIKey of 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine?
The InChIKey is AMLJYSQLZOSDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O/c1-5-6-11-38-17-34-37-29(38)24-16-22(32)9-10-23(24)20-13-25(19-7-8-19)35-27(14-20)30-36-26-15-21(31(3,4)33)12-18(2)28(26)39-30/h9-10,12-17,19H,5-8,11,33H2,1-4H3.
What are the key properties of 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine?
2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine has a molecular weight of 524.64 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-butyl-1,2,4-triazol-3-yl)-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]propan-2-amine is sourced from PubChem (CID 167274738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).