N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H29ClF2N8O4S — CID 118531686

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(N3CCS(=O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C28H29ClF2N8O4S/c29-18-2-3-23(43-28(30)31)20(14-18)25-22(34-27(41)21-15-33-39-7-1-6-32-26(21)39)16-38(35-25)17-24(40)37-8-4-19(5-9-37)36-10-12-44(42)13-11-36/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2,(H,34,41)
InChIKeyTWEDEAOMADZBEM-UHFFFAOYSA-N
MW647.11 g/mol
LogP3.16
Rot. Bonds8

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118531686) has the molecular formula C28H29ClF2N8O4S and a molecular weight of 647.11 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118531686
Molecular FormulaC28H29ClF2N8O4S
Molecular Weight647.11 g/mol
Exact Mass646.17
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(N3CCS(=O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C28H29ClF2N8O4S/c29-18-2-3-23(43-28(30)31)20(14-18)25-22(34-27(41)21-15-33-39-7-1-6-32-26(21)39)16-38(35-25)17-24(40)37-8-4-19(5-9-37)36-10-12-44(42)13-11-36/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2,(H,34,41)
InChIKeyTWEDEAOMADZBEM-UHFFFAOYSA-N
XLogP3.16
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.11
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118531686) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(N3CCS(=O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TWEDEAOMADZBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N8O4S/c29-18-2-3-23(43-28(30)31)20(14-18)25-22(34-27(41)21-15-33-39-7-1-6-32-26(21)39)16-38(35-25)17-24(40)37-8-4-19(5-9-37)36-10-12-44(42)13-11-36/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2,(H,34,41).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 647.11 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118531686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).