2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile

C21H18F3N5O2 — CID 166099827

IUPAC2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cc(F)cc(F)c3O4)CC2)n1
InChIInChI=1S/C21H18F3N5O2/c22-12-7-15-17-9-14(31-18(15)16(23)8-12)11-29(17)19(30)21(24)2-5-28(6-3-21)20-26-4-1-13(10-25)27-20/h1,4,7-8,14,17H,2-3,5-6,9,11H2/t14-,17-/m0/s1
InChIKeyCXAAFEIGIYHCHU-YOEHRIQHSA-N
MW429.40 g/mol
LogP2.67
Rot. Bonds2

About 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile

2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 166099827) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID166099827
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cc(F)cc(F)c3O4)CC2)n1
InChIInChI=1S/C21H18F3N5O2/c22-12-7-15-17-9-14(31-18(15)16(23)8-12)11-29(17)19(30)21(24)2-5-28(6-3-21)20-26-4-1-13(10-25)27-20/h1,4,7-8,14,17H,2-3,5-6,9,11H2/t14-,17-/m0/s1
InChIKeyCXAAFEIGIYHCHU-YOEHRIQHSA-N
XLogP2.67
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile (CID 166099827) is 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cc(F)cc(F)c3O4)CC2)n1.
What is the InChIKey of 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is CXAAFEIGIYHCHU-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-12-7-15-17-9-14(31-18(15)16(23)8-12)11-29(17)19(30)21(24)2-5-28(6-3-21)20-26-4-1-13(10-25)27-20/h1,4,7-8,14,17H,2-3,5-6,9,11H2/t14-,17-/m0/s1.
What are the key properties of 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 429.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,9S)-4,6-difluoro-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166099827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).