N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H40F2N8O5S — CID 139421518

IUPACN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC4OCCO4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
InChIInChI=1S/C32H40F2N8O5S/c1-20(2)48-22-5-6-26(47-32(33)34)23(15-22)29-25(37-31(44)24-16-36-42-10-4-9-35-30(24)42)17-41(38-29)18-27(43)40-11-7-21(8-12-40)39(3)19-28-45-13-14-46-28/h4-6,9-10,15,17,20-21,28,32,36H,7-8,11-14,16,18-19H2,1-3H3,(H,37,44)
InChIKeyINKANTRYPJQEMO-UHFFFAOYSA-N
MW686.79 g/mol
LogP3.52
Rot. Bonds12

About N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421518) has the molecular formula C32H40F2N8O5S and a molecular weight of 686.79 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139421518
Molecular FormulaC32H40F2N8O5S
Molecular Weight686.79 g/mol
Exact Mass686.28
IUPAC NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC4OCCO4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
InChIInChI=1S/C32H40F2N8O5S/c1-20(2)48-22-5-6-26(47-32(33)34)23(15-22)29-25(37-31(44)24-16-36-42-10-4-9-35-30(24)42)17-41(38-29)18-27(43)40-11-7-21(8-12-40)39(3)19-28-45-13-14-46-28/h4-6,9-10,15,17,20-21,28,32,36H,7-8,11-14,16,18-19H2,1-3H3,(H,37,44)
InChIKeyINKANTRYPJQEMO-UHFFFAOYSA-N
XLogP3.52
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421518) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC4OCCO4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is INKANTRYPJQEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N8O5S/c1-20(2)48-22-5-6-26(47-32(33)34)23(15-22)29-25(37-31(44)24-16-36-42-10-4-9-35-30(24)42)17-41(38-29)18-27(43)40-11-7-21(8-12-40)39(3)19-28-45-13-14-46-28/h4-6,9-10,15,17,20-21,28,32,36H,7-8,11-14,16,18-19H2,1-3H3,(H,37,44).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 686.79 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).