6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide

C31H31F2N9O3S — CID 151890024

IUPAC6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide
SMILESN#CC1(CNC2CCN(C(=O)Cn3cc(N4CC=C5N=CC=CN54)c(-c4cc5sc(C(N)=O)cc5cc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C31H31F2N9O3S/c32-30(33)45-23-12-19-13-25(29(35)44)46-24(19)14-21(23)28-22(41-11-4-26-36-7-1-8-42(26)41)15-40(38-28)16-27(43)39-9-2-20(3-10-39)37-18-31(17-34)5-6-31/h1,4,7-8,12-15,20,30,37H,2-3,5-6,9-11,16,18H2,(H2,35,44)
InChIKeySQNRACSYGMIGPX-UHFFFAOYSA-N
MW647.71 g/mol
LogP3.83
Rot. Bonds10

About 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide

6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide (PubChem CID 151890024) has the molecular formula C31H31F2N9O3S and a molecular weight of 647.71 g/mol. Its IUPAC name is 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide
PubChem CID151890024
Molecular FormulaC31H31F2N9O3S
Molecular Weight647.71 g/mol
Exact Mass647.22
IUPAC Name6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide
SMILESN#CC1(CNC2CCN(C(=O)Cn3cc(N4CC=C5N=CC=CN54)c(-c4cc5sc(C(N)=O)cc5cc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C31H31F2N9O3S/c32-30(33)45-23-12-19-13-25(29(35)44)46-24(19)14-21(23)28-22(41-11-4-26-36-7-1-8-42(26)41)15-40(38-28)16-27(43)39-9-2-20(3-10-39)37-18-31(17-34)5-6-31/h1,4,7-8,12-15,20,30,37H,2-3,5-6,9-11,16,18H2,(H2,35,44)
InChIKeySQNRACSYGMIGPX-UHFFFAOYSA-N
XLogP3.83
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide (CID 151890024) is 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide is N#CC1(CNC2CCN(C(=O)Cn3cc(N4CC=C5N=CC=CN54)c(-c4cc5sc(C(N)=O)cc5cc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide?
The InChIKey is SQNRACSYGMIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N9O3S/c32-30(33)45-23-12-19-13-25(29(35)44)46-24(19)14-21(23)28-22(41-11-4-26-36-7-1-8-42(26)41)15-40(38-28)16-27(43)39-9-2-20(3-10-39)37-18-31(17-34)5-6-31/h1,4,7-8,12-15,20,30,37H,2-3,5-6,9-11,16,18H2,(H2,35,44).
What are the key properties of 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide?
6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide has a molecular weight of 647.71 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[4-[(1-cyanocyclopropyl)methylamino]piperidin-1-yl]-2-oxoethyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-3-yl]-5-(difluoromethoxy)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 151890024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).