3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

C22H20FN9 — CID 162349444

IUPAC3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cc4n(n3)CCCC4)nn2)n1
InChIInChI=1S/C22H20FN9/c1-13-14(10-24)5-4-7-17(13)22-26-20(19(23)21(25)27-22)18-12-31(30-28-18)11-15-9-16-6-2-3-8-32(16)29-15/h4-5,7,9,12H,2-3,6,8,11H2,1H3,(H2,25,26,27)
InChIKeyFQKGOFXEWHFYGZ-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.88
Rot. Bonds4

About 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 162349444) has the molecular formula C22H20FN9 and a molecular weight of 429.46 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID162349444
Molecular FormulaC22H20FN9
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC Name3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cc4n(n3)CCCC4)nn2)n1
InChIInChI=1S/C22H20FN9/c1-13-14(10-24)5-4-7-17(13)22-26-20(19(23)21(25)27-22)18-12-31(30-28-18)11-15-9-16-6-2-3-8-32(16)29-15/h4-5,7,9,12H,2-3,6,8,11H2,1H3,(H2,25,26,27)
InChIKeyFQKGOFXEWHFYGZ-UHFFFAOYSA-N
XLogP2.88
TPSA124.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (CID 162349444) is 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cc4n(n3)CCCC4)nn2)n1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is FQKGOFXEWHFYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9/c1-13-14(10-24)5-4-7-17(13)22-26-20(19(23)21(25)27-22)18-12-31(30-28-18)11-15-9-16-6-2-3-8-32(16)29-15/h4-5,7,9,12H,2-3,6,8,11H2,1H3,(H2,25,26,27).
What are the key properties of 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 429.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 162349444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).