[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C31H26F5N7O3 — CID 70329949

IUPAC[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC(Nc4nccc(-c5c(F)cccc5F)n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C31H26F5N7O3/c1-45-22-7-5-18(17-6-8-24(31(34,35)36)41-26(17)22)28-42-27(23(15-37)46-28)29(44)43-13-10-16(11-14-43)39-30-38-12-9-21(40-30)25-19(32)3-2-4-20(25)33/h2-9,12,16H,10-11,13-15,37H2,1H3,(H,38,39,40)
InChIKeyRRPZKVYNSUCLHE-UHFFFAOYSA-N
MW639.59 g/mol
LogP5.83
Rot. Bonds7

About [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 70329949) has the molecular formula C31H26F5N7O3 and a molecular weight of 639.59 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID70329949
Molecular FormulaC31H26F5N7O3
Molecular Weight639.59 g/mol
Exact Mass639.20
IUPAC Name[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC(Nc4nccc(-c5c(F)cccc5F)n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C31H26F5N7O3/c1-45-22-7-5-18(17-6-8-24(31(34,35)36)41-26(17)22)28-42-27(23(15-37)46-28)29(44)43-13-10-16(11-14-43)39-30-38-12-9-21(40-30)25-19(32)3-2-4-20(25)33/h2-9,12,16H,10-11,13-15,37H2,1H3,(H,38,39,40)
InChIKeyRRPZKVYNSUCLHE-UHFFFAOYSA-N
XLogP5.83
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 70329949) is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is COc1ccc(-c2nc(C(=O)N3CCC(Nc4nccc(-c5c(F)cccc5F)n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is RRPZKVYNSUCLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F5N7O3/c1-45-22-7-5-18(17-6-8-24(31(34,35)36)41-26(17)22)28-42-27(23(15-37)46-28)29(44)43-13-10-16(11-14-43)39-30-38-12-9-21(40-30)25-19(32)3-2-4-20(25)33/h2-9,12,16H,10-11,13-15,37H2,1H3,(H,38,39,40).
What are the key properties of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 639.59 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 70329949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).