methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H18F2N4O3S — CID 2168943

IUPACmethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2
InChIInChI=1S/C23H18F2N4O3S/c1-32-23(31)18-13-8-5-9-17(13)33-22(18)28-21(30)14-11-26-29-16(19(24)25)10-15(27-20(14)29)12-6-3-2-4-7-12/h2-4,6-7,10-11,19H,5,8-9H2,1H3,(H,28,30)
InChIKeyHHVCXBVFFSNREN-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.92
Rot. Bonds5

About methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2168943) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2168943
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Namemethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2
InChIInChI=1S/C23H18F2N4O3S/c1-32-23(31)18-13-8-5-9-17(13)33-22(18)28-21(30)14-11-26-29-16(19(24)25)10-15(27-20(14)29)12-6-3-2-4-7-12/h2-4,6-7,10-11,19H,5,8-9H2,1H3,(H,28,30)
InChIKeyHHVCXBVFFSNREN-UHFFFAOYSA-N
XLogP4.92
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2168943) is methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2.
What is the InChIKey of methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HHVCXBVFFSNREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-32-23(31)18-13-8-5-9-17(13)33-22(18)28-21(30)14-11-26-29-16(19(24)25)10-15(27-20(14)29)12-6-3-2-4-7-12/h2-4,6-7,10-11,19H,5,8-9H2,1H3,(H,28,30).
What are the key properties of methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2168943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).