N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H29F2N9O4S — CID 146236162

IUPACN-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(N5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C31H29F2N9O4S/c32-31(33)46-25-13-19-12-21(15-34)47-26(19)14-22(25)28-24(37-30(44)23-16-36-42-5-1-4-35-29(23)42)17-41(38-28)18-27(43)40-6-2-20(3-7-40)39-8-10-45-11-9-39/h1,4-5,12-14,16-17,20,31H,2-3,6-11,18H2,(H,37,44)
InChIKeyFCRPQVXHTDAQCU-UHFFFAOYSA-N
MW661.70 g/mol
LogP3.86
Rot. Bonds8

About N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236162) has the molecular formula C31H29F2N9O4S and a molecular weight of 661.70 g/mol. Its IUPAC name is N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236162
Molecular FormulaC31H29F2N9O4S
Molecular Weight661.70 g/mol
Exact Mass661.20
IUPAC NameN-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(N5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C31H29F2N9O4S/c32-31(33)46-25-13-19-12-21(15-34)47-26(19)14-22(25)28-24(37-30(44)23-16-36-42-5-1-4-35-29(23)42)17-41(38-28)18-27(43)40-6-2-20(3-7-40)39-8-10-45-11-9-39/h1,4-5,12-14,16-17,20,31H,2-3,6-11,18H2,(H,37,44)
InChIKeyFCRPQVXHTDAQCU-UHFFFAOYSA-N
XLogP3.86
TPSA142.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236162) is N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#Cc1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(N5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1.
What is the InChIKey of N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FCRPQVXHTDAQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N9O4S/c32-31(33)46-25-13-19-12-21(15-34)47-26(19)14-22(25)28-24(37-30(44)23-16-36-42-5-1-4-35-29(23)42)17-41(38-28)18-27(43)40-6-2-20(3-7-40)39-8-10-45-11-9-39/h1,4-5,12-14,16-17,20,31H,2-3,6-11,18H2,(H,37,44).
What are the key properties of N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 661.70 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).