N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H22F2N8O5S — CID 146236339

IUPACN-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(=O)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C27H22F2N8O5S/c28-27(29)42-19-8-14-9-21(24(30)40)43-20(14)10-16(19)23-18(33-26(41)17-11-32-37-5-1-4-31-25(17)37)12-36(34-23)13-22(39)35-6-2-15(38)3-7-35/h1,4-5,8-12,27H,2-3,6-7,13H2,(H2,30,40)(H,33,41)
InChIKeyWNVVZANXIGNLIR-UHFFFAOYSA-N
MW608.59 g/mol
LogP2.95
Rot. Bonds8

About N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236339) has the molecular formula C27H22F2N8O5S and a molecular weight of 608.59 g/mol. Its IUPAC name is N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236339
Molecular FormulaC27H22F2N8O5S
Molecular Weight608.59 g/mol
Exact Mass608.14
IUPAC NameN-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(=O)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C27H22F2N8O5S/c28-27(29)42-19-8-14-9-21(24(30)40)43-20(14)10-16(19)23-18(33-26(41)17-11-32-37-5-1-4-31-25(17)37)12-36(34-23)13-22(39)35-6-2-15(38)3-7-35/h1,4-5,8-12,27H,2-3,6-7,13H2,(H2,30,40)(H,33,41)
InChIKeyWNVVZANXIGNLIR-UHFFFAOYSA-N
XLogP2.95
TPSA166.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236339) is N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(=O)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1.
What is the InChIKey of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WNVVZANXIGNLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O5S/c28-27(29)42-19-8-14-9-21(24(30)40)43-20(14)10-16(19)23-18(33-26(41)17-11-32-37-5-1-4-31-25(17)37)12-36(34-23)13-22(39)35-6-2-15(38)3-7-35/h1,4-5,8-12,27H,2-3,6-7,13H2,(H2,30,40)(H,33,41).
What are the key properties of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 608.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).