N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H32F2N8O4S — CID 129164795

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C29H32F2N8O4S/c1-44-20-3-4-24(43-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-9-5-19(6-10-37)36-11-13-42-14-12-36/h2-4,7-8,15-17,19,29H,5-6,9-14,18H2,1H3,(H,34,41)
InChIKeyWSEKEHVFYZDTBI-UHFFFAOYSA-N
MW626.69 g/mol
LogP3.49
Rot. Bonds9

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164795) has the molecular formula C29H32F2N8O4S and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164795
Molecular FormulaC29H32F2N8O4S
Molecular Weight626.69 g/mol
Exact Mass626.22
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C29H32F2N8O4S/c1-44-20-3-4-24(43-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-9-5-19(6-10-37)36-11-13-42-14-12-36/h2-4,7-8,15-17,19,29H,5-6,9-14,18H2,1H3,(H,34,41)
InChIKeyWSEKEHVFYZDTBI-UHFFFAOYSA-N
XLogP3.49
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164795) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCOCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WSEKEHVFYZDTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O4S/c1-44-20-3-4-24(43-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-9-5-19(6-10-37)36-11-13-42-14-12-36/h2-4,7-8,15-17,19,29H,5-6,9-14,18H2,1H3,(H,34,41).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).