2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide

C29H26F2N6O3 — CID 166856180

IUPAC2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide
SMILESCNC(=O)c1cccc(OC(F)F)c1[C@H]1CCc2nc3ccc(-c4cnc(C5(O)CC(C)(C#N)C5)nc4)cc3n21
InChIInChI=1S/C29H26F2N6O3/c1-28(15-32)13-29(39,14-28)26-34-11-17(12-35-26)16-6-7-19-21(10-16)37-20(8-9-23(37)36-19)24-18(25(38)33-2)4-3-5-22(24)40-27(30)31/h3-7,10-12,20,27,39H,8-9,13-14H2,1-2H3,(H,33,38)/t20-,28?,29?/m1/s1
InChIKeyMFIQAUIGDFNGNG-NXYBQELWSA-N
MW544.56 g/mol
LogP4.50
Rot. Bonds6

About 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide

2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide (PubChem CID 166856180) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide.

Molecular Properties

Compound Name2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide
PubChem CID166856180
Molecular FormulaC29H26F2N6O3
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide
SMILESCNC(=O)c1cccc(OC(F)F)c1[C@H]1CCc2nc3ccc(-c4cnc(C5(O)CC(C)(C#N)C5)nc4)cc3n21
InChIInChI=1S/C29H26F2N6O3/c1-28(15-32)13-29(39,14-28)26-34-11-17(12-35-26)16-6-7-19-21(10-16)37-20(8-9-23(37)36-19)24-18(25(38)33-2)4-3-5-22(24)40-27(30)31/h3-7,10-12,20,27,39H,8-9,13-14H2,1-2H3,(H,33,38)/t20-,28?,29?/m1/s1
InChIKeyMFIQAUIGDFNGNG-NXYBQELWSA-N
XLogP4.50
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide?
The IUPAC name of 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide (CID 166856180) is 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide.
What is the SMILES notation for 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide?
The canonical SMILES for 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide is CNC(=O)c1cccc(OC(F)F)c1[C@H]1CCc2nc3ccc(-c4cnc(C5(O)CC(C)(C#N)C5)nc4)cc3n21.
What is the InChIKey of 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide?
The InChIKey is MFIQAUIGDFNGNG-NXYBQELWSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c1-28(15-32)13-29(39,14-28)26-34-11-17(12-35-26)16-6-7-19-21(10-16)37-20(8-9-23(37)36-19)24-18(25(38)33-2)4-3-5-22(24)40-27(30)31/h3-7,10-12,20,27,39H,8-9,13-14H2,1-2H3,(H,33,38)/t20-,28?,29?/m1/s1.
What are the key properties of 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide?
2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide has a molecular weight of 544.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide is sourced from PubChem (CID 166856180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).