N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H19F2N5O2S — CID 2056131

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2
InChIInChI=1S/C23H19F2N5O2S/c24-19(25)16-10-15(12-6-2-1-3-7-12)28-21-14(11-27-30(16)21)22(32)29-23-18(20(26)31)13-8-4-5-9-17(13)33-23/h1-3,6-7,10-11,19H,4-5,8-9H2,(H2,26,31)(H,29,32)
InChIKeyFQLZALSMDBYOPL-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.63
Rot. Bonds5

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2056131) has the molecular formula C23H19F2N5O2S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2056131
Molecular FormulaC23H19F2N5O2S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2
InChIInChI=1S/C23H19F2N5O2S/c24-19(25)16-10-15(12-6-2-1-3-7-12)28-21-14(11-27-30(16)21)22(32)29-23-18(20(26)31)13-8-4-5-9-17(13)33-23/h1-3,6-7,10-11,19H,4-5,8-9H2,(H2,26,31)(H,29,32)
InChIKeyFQLZALSMDBYOPL-UHFFFAOYSA-N
XLogP4.63
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2056131) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-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)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FQLZALSMDBYOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2S/c24-19(25)16-10-15(12-6-2-1-3-7-12)28-21-14(11-27-30(16)21)22(32)29-23-18(20(26)31)13-8-4-5-9-17(13)33-23/h1-3,6-7,10-11,19H,4-5,8-9H2,(H2,26,31)(H,29,32).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2056131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).