N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F2N5O2S — CID 17020541

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCCC2
InChIInChI=1S/C21H21F2N5O2S/c22-17(23)14-8-13(10-6-7-10)26-19-12(9-25-28(14)19)20(30)27-21-16(18(24)29)11-4-2-1-3-5-15(11)31-21/h8-10,17H,1-7H2,(H2,24,29)(H,27,30)
InChIKeyPZFOYCOBFLWDCF-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.23
Rot. Bonds5

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 17020541) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID17020541
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCCC2
InChIInChI=1S/C21H21F2N5O2S/c22-17(23)14-8-13(10-6-7-10)26-19-12(9-25-28(14)19)20(30)27-21-16(18(24)29)11-4-2-1-3-5-15(11)31-21/h8-10,17H,1-7H2,(H2,24,29)(H,27,30)
InChIKeyPZFOYCOBFLWDCF-UHFFFAOYSA-N
XLogP4.23
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19449636
5-cyclopropyl-7-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17020431
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2171094
N-cyclopentyl-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4768384
5-cyclopropyl-7-(difluoromethyl)-N-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4051025
5-cyclopropyl-7-(difluoromethyl)-N-(2,5-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4768985
propan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19453874
propyl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19453894
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 1256831
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459871
butan-2-yl 2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455515
methyl 5-carbamoyl-2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19449651

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 17020541) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PZFOYCOBFLWDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c22-17(23)14-8-13(10-6-7-10)26-19-12(9-25-28(14)19)20(30)27-21-16(18(24)29)11-4-2-1-3-5-15(11)31-21/h8-10,17H,1-7H2,(H2,24,29)(H,27,30).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 17020541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).