ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H17F2N5O3 — CID 146598698

IUPACethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C(=O)N[C@@H]4[C@H]3CCCC4(F)F)nc12
InChIInChI=1S/C16H17F2N5O3/c1-2-26-14(24)9-8-19-22-7-5-11(20-13(9)22)23-10-4-3-6-16(17,18)12(10)21-15(23)25/h5,7-8,10,12H,2-4,6H2,1H3,(H,21,25)/t10-,12-/m1/s1
InChIKeyQGHHHCIXHCJHCU-ZYHUDNBSSA-N
MW365.34 g/mol
LogP1.99
Rot. Bonds3

About ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146598698) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146598698
Molecular FormulaC16H17F2N5O3
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Nameethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C(=O)N[C@@H]4[C@H]3CCCC4(F)F)nc12
InChIInChI=1S/C16H17F2N5O3/c1-2-26-14(24)9-8-19-22-7-5-11(20-13(9)22)23-10-4-3-6-16(17,18)12(10)21-15(23)25/h5,7-8,10,12H,2-4,6H2,1H3,(H,21,25)/t10-,12-/m1/s1
InChIKeyQGHHHCIXHCJHCU-ZYHUDNBSSA-N
XLogP1.99
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146598698) is ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3C(=O)N[C@@H]4[C@H]3CCCC4(F)F)nc12.
What is the InChIKey of ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QGHHHCIXHCJHCU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H17F2N5O3/c1-2-26-14(24)9-8-19-22-7-5-11(20-13(9)22)23-10-4-3-6-16(17,18)12(10)21-15(23)25/h5,7-8,10,12H,2-4,6H2,1H3,(H,21,25)/t10-,12-/m1/s1.
What are the key properties of ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 365.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146598698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).