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

C21H24F2N8O — CID 171550874

IUPAC4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2nc(N)c3c(-c4ccc5ncn(CC(F)F)c5n4)ccn3n2)CC1
InChIInChI=1S/C21H24F2N8O/c1-21(32)7-4-12(5-8-21)26-20-28-18(24)17-13(6-9-31(17)29-20)14-2-3-15-19(27-14)30(11-25-15)10-16(22)23/h2-3,6,9,11-12,16,32H,4-5,7-8,10H2,1H3,(H3,24,26,28,29)
InChIKeyWCKXOSRZFBVUIX-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.09
Rot. Bonds5

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

4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171550874) has the molecular formula C21H24F2N8O and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID171550874
Molecular FormulaC21H24F2N8O
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2nc(N)c3c(-c4ccc5ncn(CC(F)F)c5n4)ccn3n2)CC1
InChIInChI=1S/C21H24F2N8O/c1-21(32)7-4-12(5-8-21)26-20-28-18(24)17-13(6-9-31(17)29-20)14-2-3-15-19(27-14)30(11-25-15)10-16(22)23/h2-3,6,9,11-12,16,32H,4-5,7-8,10H2,1H3,(H3,24,26,28,29)
InChIKeyWCKXOSRZFBVUIX-UHFFFAOYSA-N
XLogP3.09
TPSA119.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]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-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 171550874) is 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2nc(N)c3c(-c4ccc5ncn(CC(F)F)c5n4)ccn3n2)CC1.
What is the InChIKey of 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is WCKXOSRZFBVUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N8O/c1-21(32)7-4-12(5-8-21)26-20-28-18(24)17-13(6-9-31(17)29-20)14-2-3-15-19(27-14)30(11-25-15)10-16(22)23/h2-3,6,9,11-12,16,32H,4-5,7-8,10H2,1H3,(H3,24,26,28,29).
What are the key properties of 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 442.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171550874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).