3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide

C22H25F2N9O — CID 169277831

IUPAC3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
SMILESCc1nc2ncc(-c3ccn4nc(NC5CC(C)(C(=O)N(C)C)C5)ncc34)nc2n1CC(F)F
InChIInChI=1S/C22H25F2N9O/c1-12-27-18-19(32(12)11-17(23)24)29-15(9-25-18)14-5-6-33-16(14)10-26-21(30-33)28-13-7-22(2,8-13)20(34)31(3)4/h5-6,9-10,13,17H,7-8,11H2,1-4H3,(H,28,30)
InChIKeyIWHXHJHQCVIWEY-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.78
Rot. Bonds6

About 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide

3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide (PubChem CID 169277831) has the molecular formula C22H25F2N9O and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
PubChem CID169277831
Molecular FormulaC22H25F2N9O
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
SMILESCc1nc2ncc(-c3ccn4nc(NC5CC(C)(C(=O)N(C)C)C5)ncc34)nc2n1CC(F)F
InChIInChI=1S/C22H25F2N9O/c1-12-27-18-19(32(12)11-17(23)24)29-15(9-25-18)14-5-6-33-16(14)10-26-21(30-33)28-13-7-22(2,8-13)20(34)31(3)4/h5-6,9-10,13,17H,7-8,11H2,1-4H3,(H,28,30)
InChIKeyIWHXHJHQCVIWEY-UHFFFAOYSA-N
XLogP2.78
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
The IUPAC name of 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide (CID 169277831) is 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide is Cc1nc2ncc(-c3ccn4nc(NC5CC(C)(C(=O)N(C)C)C5)ncc34)nc2n1CC(F)F.
What is the InChIKey of 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
The InChIKey is IWHXHJHQCVIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N9O/c1-12-27-18-19(32(12)11-17(23)24)29-15(9-25-18)14-5-6-33-16(14)10-26-21(30-33)28-13-7-22(2,8-13)20(34)31(3)4/h5-6,9-10,13,17H,7-8,11H2,1-4H3,(H,28,30).
What are the key properties of 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 169277831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).