4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

C21H25F2N9O — CID 171552001

IUPAC4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C21H25F2N9O/c1-21(33)8-5-12(6-9-21)25-20-27-18(24-2)17-13(7-10-31(17)29-20)14-3-4-15-19(26-14)32(30-28-15)11-16(22)23/h3-4,7,10,12,16,33H,5-6,8-9,11H2,1-2H3,(H2,24,25,27,29)
InChIKeyAQRMUVMUFNZNHJ-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.95
Rot. Bonds6

About 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171552001) has the molecular formula C21H25F2N9O and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID171552001
Molecular FormulaC21H25F2N9O
Molecular Weight457.49 g/mol
Exact Mass457.22
IUPAC Name4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nnn(CC(F)F)c4n3)c12
InChIInChI=1S/C21H25F2N9O/c1-21(33)8-5-12(6-9-21)25-20-27-18(24-2)17-13(7-10-31(17)29-20)14-3-4-15-19(26-14)32(30-28-15)11-16(22)23/h3-4,7,10,12,16,33H,5-6,8-9,11H2,1-2H3,(H2,24,25,27,29)
InChIKeyAQRMUVMUFNZNHJ-UHFFFAOYSA-N
XLogP2.95
TPSA118.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 171552001) is 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is CNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nnn(CC(F)F)c4n3)c12.
What is the InChIKey of 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is AQRMUVMUFNZNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N9O/c1-21(33)8-5-12(6-9-21)25-20-27-18(24-2)17-13(7-10-31(17)29-20)14-3-4-15-19(26-14)32(30-28-15)11-16(22)23/h3-4,7,10,12,16,33H,5-6,8-9,11H2,1-2H3,(H2,24,25,27,29).
What are the key properties of 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 457.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171552001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).