4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C28H30F3N7O3 — CID 123277343

IUPAC4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CC6CNCC5CO6)cc4)nc23)CC1
InChIInChI=1S/C28H30F3N7O3/c29-28(30,31)10-7-24(39)36-12-8-18(9-13-36)23-2-1-11-38-25(23)34-27(35-38)33-20-5-3-19(4-6-20)26(40)37-16-22-15-32-14-21(37)17-41-22/h1-6,8,11,21-22,32H,7,9-10,12-17H2,(H,33,35)
InChIKeyPFCYMCDADIIJKY-UHFFFAOYSA-N
MW569.59 g/mol
LogP3.24
Rot. Bonds6

About 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 123277343) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID123277343
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CC6CNCC5CO6)cc4)nc23)CC1
InChIInChI=1S/C28H30F3N7O3/c29-28(30,31)10-7-24(39)36-12-8-18(9-13-36)23-2-1-11-38-25(23)34-27(35-38)33-20-5-3-19(4-6-20)26(40)37-16-22-15-32-14-21(37)17-41-22/h1-6,8,11,21-22,32H,7,9-10,12-17H2,(H,33,35)
InChIKeyPFCYMCDADIIJKY-UHFFFAOYSA-N
XLogP3.24
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 123277343) is 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CC6CNCC5CO6)cc4)nc23)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is PFCYMCDADIIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c29-28(30,31)10-7-24(39)36-12-8-18(9-13-36)23-2-1-11-38-25(23)34-27(35-38)33-20-5-3-19(4-6-20)26(40)37-16-22-15-32-14-21(37)17-41-22/h1-6,8,11,21-22,32H,7,9-10,12-17H2,(H,33,35).
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 569.59 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[4-(6-oxa-3,8-diazabicyclo[3.2.2]nonane-8-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 123277343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).