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

C31H32F2N10O5S — CID 146254899

IUPACN-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCN(CN5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C31H32F2N10O5S/c32-31(33)48-23-12-19-13-25(28(34)45)49-24(19)14-20(23)27-22(37-30(46)21-15-36-43-3-1-2-35-29(21)43)16-42(38-27)17-26(44)41-6-4-39(5-7-41)18-40-8-10-47-11-9-40/h1-3,12-16,31H,4-11,17-18H2,(H2,34,45)(H,37,46)
InChIKeyRVHOSFWHTVHRIN-UHFFFAOYSA-N
MW694.73 g/mol
LogP2.19
Rot. Bonds10

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

N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146254899) has the molecular formula C31H32F2N10O5S and a molecular weight of 694.73 g/mol. Its IUPAC name is N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]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-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146254899
Molecular FormulaC31H32F2N10O5S
Molecular Weight694.73 g/mol
Exact Mass694.22
IUPAC NameN-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCN(CN5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C31H32F2N10O5S/c32-31(33)48-23-12-19-13-25(28(34)45)49-24(19)14-20(23)27-22(37-30(46)21-15-36-43-3-1-2-35-29(21)43)16-42(38-27)17-26(44)41-6-4-39(5-7-41)18-40-8-10-47-11-9-40/h1-3,12-16,31H,4-11,17-18H2,(H2,34,45)(H,37,46)
InChIKeyRVHOSFWHTVHRIN-UHFFFAOYSA-N
XLogP2.19
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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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-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]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-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146254899) is N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]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-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]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-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1cc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCN(CN5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2s1.
What is the InChIKey of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RVHOSFWHTVHRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N10O5S/c32-31(33)48-23-12-19-13-25(28(34)45)49-24(19)14-20(23)27-22(37-30(46)21-15-36-43-3-1-2-35-29(21)43)16-42(38-27)17-26(44)41-6-4-39(5-7-41)18-40-8-10-47-11-9-40/h1-3,12-16,31H,4-11,17-18H2,(H2,34,45)(H,37,46).
What are the key properties of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 694.73 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146254899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).