N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H17F2N5O2S — CID 1259758

IUPACN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2
InChIInChI=1S/C22H17F2N5O2S/c23-18(24)15-9-14(11-5-2-1-3-6-11)27-20-13(10-26-29(15)20)21(31)28-22-17(19(25)30)12-7-4-8-16(12)32-22/h1-3,5-6,9-10,18H,4,7-8H2,(H2,25,30)(H,28,31)
InChIKeyZLRJHNDUACHOPY-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.24
Rot. Bonds5

About N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1259758) has the molecular formula C22H17F2N5O2S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1259758
Molecular FormulaC22H17F2N5O2S
Molecular Weight453.47 g/mol
Exact Mass453.11
IUPAC NameN-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2
InChIInChI=1S/C22H17F2N5O2S/c23-18(24)15-9-14(11-5-2-1-3-6-11)27-20-13(10-26-29(15)20)21(31)28-22-17(19(25)30)12-7-4-8-16(12)32-22/h1-3,5-6,9-10,18H,4,7-8H2,(H2,25,30)(H,28,31)
InChIKeyZLRJHNDUACHOPY-UHFFFAOYSA-N
XLogP4.24
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1259758) is N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2.
What is the InChIKey of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZLRJHNDUACHOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S/c23-18(24)15-9-14(11-5-2-1-3-6-11)27-20-13(10-26-29(15)20)21(31)28-22-17(19(25)30)12-7-4-8-16(12)32-22/h1-3,5-6,9-10,18H,4,7-8H2,(H2,25,30)(H,28,31).
What are the key properties of N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1259758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).