N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H41F2N9O4S — CID 139421695

IUPACN-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(COC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C33H41F2N9O4S/c1-21(2)49-24-8-7-22(20-48-33(34)35)25(15-24)30-27(38-32(47)26-16-37-44-12-6-11-36-31(26)44)17-43(39-30)19-29(46)42-13-9-23(10-14-42)41(5)18-28(45)40(3)4/h6-8,11-12,15-17,21,23,33H,9-10,13-14,18-20H2,1-5H3,(H,38,47)
InChIKeyDJOGSEROTYJCQW-UHFFFAOYSA-N
MW697.81 g/mol
LogP4.10
Rot. Bonds13

About N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421695) has the molecular formula C33H41F2N9O4S and a molecular weight of 697.81 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139421695
Molecular FormulaC33H41F2N9O4S
Molecular Weight697.81 g/mol
Exact Mass697.30
IUPAC NameN-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(COC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C33H41F2N9O4S/c1-21(2)49-24-8-7-22(20-48-33(34)35)25(15-24)30-27(38-32(47)26-16-37-44-12-6-11-36-31(26)44)17-43(39-30)19-29(46)42-13-9-23(10-14-42)41(5)18-28(45)40(3)4/h6-8,11-12,15-17,21,23,33H,9-10,13-14,18-20H2,1-5H3,(H,38,47)
InChIKeyDJOGSEROTYJCQW-UHFFFAOYSA-N
XLogP4.10
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.81
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-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-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421695) is N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-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-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(COC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DJOGSEROTYJCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N9O4S/c1-21(2)49-24-8-7-22(20-48-33(34)35)25(15-24)30-27(38-32(47)26-16-37-44-12-6-11-36-31(26)44)17-43(39-30)19-29(46)42-13-9-23(10-14-42)41(5)18-28(45)40(3)4/h6-8,11-12,15-17,21,23,33H,9-10,13-14,18-20H2,1-5H3,(H,38,47).
What are the key properties of N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 697.81 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxymethyl)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).