(1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C21H18F2N8O2 — CID 171761454

IUPAC(1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3ncnc4c(F)cnn34)CC2)C1
InChIInChI=1S/C21H18F2N8O2/c22-15-9-28-31-18(15)26-11-27-20(31)29-3-1-21(23,2-4-29)19(32)30-10-13-5-16(30)14-8-25-7-12(6-24)17(14)33-13/h7-9,11,13,16H,1-5,10H2/t13-,16-/m0/s1
InChIKeyDKPKHNAOOXZJHW-BBRMVZONSA-N
MW452.43 g/mol
LogP1.57
Rot. Bonds2

About (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761454) has the molecular formula C21H18F2N8O2 and a molecular weight of 452.43 g/mol. Its IUPAC name is (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761454
Molecular FormulaC21H18F2N8O2
Molecular Weight452.43 g/mol
Exact Mass452.15
IUPAC Name(1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3ncnc4c(F)cnn34)CC2)C1
InChIInChI=1S/C21H18F2N8O2/c22-15-9-28-31-18(15)26-11-27-20(31)29-3-1-21(23,2-4-29)19(32)30-10-13-5-16(30)14-8-25-7-12(6-24)17(14)33-13/h7-9,11,13,16H,1-5,10H2/t13-,16-/m0/s1
InChIKeyDKPKHNAOOXZJHW-BBRMVZONSA-N
XLogP1.57
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761454) is (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C2(F)CCN(c3ncnc4c(F)cnn34)CC2)C1.
What is the InChIKey of (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is DKPKHNAOOXZJHW-BBRMVZONSA-N. The full InChI is InChI=1S/C21H18F2N8O2/c22-15-9-28-31-18(15)26-11-27-20(31)29-3-1-21(23,2-4-29)19(32)30-10-13-5-16(30)14-8-25-7-12(6-24)17(14)33-13/h7-9,11,13,16H,1-5,10H2/t13-,16-/m0/s1.
What are the key properties of (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 452.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[4-fluoro-1-(8-fluoropyrazolo[1,5-a][1,3,5]triazin-4-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).