N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide

C23H25F2N7O — CID 168773496

IUPACN-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCC(=O)NC1(C)CC(Nc2ncc3c(-c4ccc5nc(C)n(CC(F)F)c5c4)c[nH]c3n2)C1
InChIInChI=1S/C23H25F2N7O/c1-12-28-18-5-4-14(6-19(18)32(12)11-20(24)25)16-9-26-21-17(16)10-27-22(30-21)29-15-7-23(3,8-15)31-13(2)33/h4-6,9-10,15,20H,7-8,11H2,1-3H3,(H,31,33)(H2,26,27,29,30)
InChIKeyABYSPJMKEDOVTD-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.02
Rot. Bonds6

About N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide

N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide (PubChem CID 168773496) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide
PubChem CID168773496
Molecular FormulaC23H25F2N7O
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC NameN-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCC(=O)NC1(C)CC(Nc2ncc3c(-c4ccc5nc(C)n(CC(F)F)c5c4)c[nH]c3n2)C1
InChIInChI=1S/C23H25F2N7O/c1-12-28-18-5-4-14(6-19(18)32(12)11-20(24)25)16-9-26-21-17(16)10-27-22(30-21)29-15-7-23(3,8-15)31-13(2)33/h4-6,9-10,15,20H,7-8,11H2,1-3H3,(H,31,33)(H2,26,27,29,30)
InChIKeyABYSPJMKEDOVTD-UHFFFAOYSA-N
XLogP4.02
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide with MolForge

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Related Compounds

[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 168772615
[3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168774027
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034162
[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168772929
1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168773392
1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 168772329
5-[2-[(3,3-difluorocyclobutyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2,2-difluoroethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 168773647
1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone
CID 168773965
N-[1-methyl-3-[(5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]cyclobutyl]propanamide
CID 168772395
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773923
N-(2,2-difluoroethyl)-5-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 168772563
1-[3-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]pyrrolidin-2-one
CID 168773371

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The IUPAC name of N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide (CID 168773496) is N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide.
What is the SMILES notation for N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The canonical SMILES for N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide is CC(=O)NC1(C)CC(Nc2ncc3c(-c4ccc5nc(C)n(CC(F)F)c5c4)c[nH]c3n2)C1.
What is the InChIKey of N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The InChIKey is ABYSPJMKEDOVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-12-28-18-5-4-14(6-19(18)32(12)11-20(24)25)16-9-26-21-17(16)10-27-22(30-21)29-15-7-23(3,8-15)31-13(2)33/h4-6,9-10,15,20H,7-8,11H2,1-3H3,(H,31,33)(H2,26,27,29,30).
What are the key properties of N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide?
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 453.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 168773496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).