5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol

C20H24F3N9O — CID 178000972

IUPAC5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol
SMILESCC1(O)CCCCC1.Nc1nc(N)c2c(-c3ccc4nnn(CC(F)F)c4n3)c(F)cn2n1
InChIInChI=1S/C13H10F3N9.C7H14O/c14-5-3-24-10(11(17)20-13(18)22-24)9(5)6-1-2-7-12(19-6)25(23-21-7)4-8(15)16;1-7(8)5-3-2-4-6-7/h1-3,8H,4H2,(H4,17,18,20,22);8H,2-6H2,1H3
InChIKeyNPCSOXONDLSDRO-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.81
Rot. Bonds3

About 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol

5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol (PubChem CID 178000972) has the molecular formula C20H24F3N9O and a molecular weight of 463.47 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol
PubChem CID178000972
Molecular FormulaC20H24F3N9O
Molecular Weight463.47 g/mol
Exact Mass463.21
IUPAC Name5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol
SMILESCC1(O)CCCCC1.Nc1nc(N)c2c(-c3ccc4nnn(CC(F)F)c4n3)c(F)cn2n1
InChIInChI=1S/C13H10F3N9.C7H14O/c14-5-3-24-10(11(17)20-13(18)22-24)9(5)6-1-2-7-12(19-6)25(23-21-7)4-8(15)16;1-7(8)5-3-2-4-6-7/h1-3,8H,4H2,(H4,17,18,20,22);8H,2-6H2,1H3
InChIKeyNPCSOXONDLSDRO-UHFFFAOYSA-N
XLogP2.81
TPSA146.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol?
The IUPAC name of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol (CID 178000972) is 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol is CC1(O)CCCCC1.Nc1nc(N)c2c(-c3ccc4nnn(CC(F)F)c4n3)c(F)cn2n1.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol?
The InChIKey is NPCSOXONDLSDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N9.C7H14O/c14-5-3-24-10(11(17)20-13(18)22-24)9(5)6-1-2-7-12(19-6)25(23-21-7)4-8(15)16;1-7(8)5-3-2-4-6-7/h1-3,8H,4H2,(H4,17,18,20,22);8H,2-6H2,1H3.
What are the key properties of 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol?
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol has a molecular weight of 463.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol is sourced from PubChem (CID 178000972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).