2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol

C25H32F2N8O — CID 171733844

IUPAC2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2/c(=N/C)[nH]/c(=N\C3CCC(C(C)(C)O)CC3)[nH]n12
InChIInChI=1S/C25H32F2N8O/c1-14-29-19-10-9-18(31-23(19)34(14)13-20(26)27)17-11-12-35-21(17)22(28-4)32-24(33-35)30-16-7-5-15(6-8-16)25(2,3)36/h9-12,15-16,20,36H,5-8,13H2,1-4H3,(H2,28,30,32,33)/i12D
InChIKeySUMYWLXSGWFHPF-UQBWLURTSA-N
MW499.59 g/mol
LogP3.34
Rot. Bonds5

About 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol

2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol (PubChem CID 171733844) has the molecular formula C25H32F2N8O and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol
PubChem CID171733844
Molecular FormulaC25H32F2N8O
Molecular Weight499.59 g/mol
Exact Mass499.27
IUPAC Name2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol
SMILES[2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2/c(=N/C)[nH]/c(=N\C3CCC(C(C)(C)O)CC3)[nH]n12
InChIInChI=1S/C25H32F2N8O/c1-14-29-19-10-9-18(31-23(19)34(14)13-20(26)27)17-11-12-35-21(17)22(28-4)32-24(33-35)30-16-7-5-15(6-8-16)25(2,3)36/h9-12,15-16,20,36H,5-8,13H2,1-4H3,(H2,28,30,32,33)/i12D
InChIKeySUMYWLXSGWFHPF-UQBWLURTSA-N
XLogP3.34
TPSA111.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol (CID 171733844) is 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol is [2H]c1cc(-c2ccc3nc(C)n(CC(F)F)c3n2)c2/c(=N/C)[nH]/c(=N\C3CCC(C(C)(C)O)CC3)[nH]n12.
What is the InChIKey of 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol?
The InChIKey is SUMYWLXSGWFHPF-UQBWLURTSA-N. The full InChI is InChI=1S/C25H32F2N8O/c1-14-29-19-10-9-18(31-23(19)34(14)13-20(26)27)17-11-12-35-21(17)22(28-4)32-24(33-35)30-16-7-5-15(6-8-16)25(2,3)36/h9-12,15-16,20,36H,5-8,13H2,1-4H3,(H2,28,30,32,33)/i12D.
What are the key properties of 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol?
2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol has a molecular weight of 499.59 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-deuterio-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-methylimino-1H-pyrrolo[2,1-f][1,2,4]triazin-2-ylidene]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 171733844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).