[3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C25H26F3N5O2 — CID 46219920

IUPAC[3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCc1cnc(-c2ccc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C25H26F3N5O2/c1-3-19-12-31-23(35-19)20-6-4-14(2)32-22(20)24(34)33-13-16-8-15(16)9-18(33)11-30-21-7-5-17(10-29-21)25(26,27)28/h4-7,10,12,15-16,18H,3,8-9,11,13H2,1-2H3,(H,29,30)/t15-,16+,18+/m1/s1
InChIKeyWPWFONOGPPDTPN-RYRKJORJSA-N
MW485.51 g/mol
LogP4.98
Rot. Bonds6

About [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 46219920) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46219920
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name[3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCc1cnc(-c2ccc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C25H26F3N5O2/c1-3-19-12-31-23(35-19)20-6-4-14(2)32-22(20)24(34)33-13-16-8-15(16)9-18(33)11-30-21-7-5-17(10-29-21)25(26,27)28/h4-7,10,12,15-16,18H,3,8-9,11,13H2,1-2H3,(H,29,30)/t15-,16+,18+/m1/s1
InChIKeyWPWFONOGPPDTPN-RYRKJORJSA-N
XLogP4.98
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46219920) is [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is CCc1cnc(-c2ccc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is WPWFONOGPPDTPN-RYRKJORJSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-3-19-12-31-23(35-19)20-6-4-14(2)32-22(20)24(34)33-13-16-8-15(16)9-18(33)11-30-21-7-5-17(10-29-21)25(26,27)28/h4-7,10,12,15-16,18H,3,8-9,11,13H2,1-2H3,(H,29,30)/t15-,16+,18+/m1/s1.
What are the key properties of [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 485.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 46219920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).