N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H30F2N10O4S — CID 135186606

IUPACN-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CC1(CNC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc5sc(C(N)=O)cc5cc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H30F2N10O4S/c33-31(34)48-23-10-18-11-25(28(36)46)49-24(18)12-20(23)27-22(40-30(47)21-13-39-44-7-1-6-37-29(21)44)14-43(41-27)15-26(45)42-8-2-19(3-9-42)38-17-32(16-35)4-5-32/h1,6-7,10-14,19,31,38H,2-5,8-9,15,17H2,(H2,36,46)(H,40,47)
InChIKeyQLKVHLPTWSRKSX-UHFFFAOYSA-N
MW688.72 g/mol
LogP3.64
Rot. Bonds11

About N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-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-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186606) has the molecular formula C32H30F2N10O4S and a molecular weight of 688.72 g/mol. Its IUPAC name is N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-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-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186606
Molecular FormulaC32H30F2N10O4S
Molecular Weight688.72 g/mol
Exact Mass688.21
IUPAC NameN-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CC1(CNC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc5sc(C(N)=O)cc5cc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C32H30F2N10O4S/c33-31(34)48-23-10-18-11-25(28(36)46)49-24(18)12-20(23)27-22(40-30(47)21-13-39-44-7-1-6-37-29(21)44)14-43(41-27)15-26(45)42-8-2-19(3-9-42)38-17-32(16-35)4-5-32/h1,6-7,10-14,19,31,38H,2-5,8-9,15,17H2,(H2,36,46)(H,40,47)
InChIKeyQLKVHLPTWSRKSX-UHFFFAOYSA-N
XLogP3.64
TPSA185.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-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-[(1-cyanocyclopropyl)methylamino]piperidin-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-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186606) is N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-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-[(1-cyanocyclopropyl)methylamino]piperidin-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-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#CC1(CNC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc5sc(C(N)=O)cc5cc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QLKVHLPTWSRKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N10O4S/c33-31(34)48-23-10-18-11-25(28(36)46)49-24(18)12-20(23)27-22(40-30(47)21-13-39-44-7-1-6-37-29(21)44)14-43(41-27)15-26(45)42-8-2-19(3-9-42)38-17-32(16-35)4-5-32/h1,6-7,10-14,19,31,38H,2-5,8-9,15,17H2,(H2,36,46)(H,40,47).
What are the key properties of N-[3-[2-carbamoyl-5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-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-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 688.72 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).