N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H27ClF2N8O3S — CID 118522596

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H27ClF2N8O3S/c1-41-12-11-34-7-9-35(10-8-34)22(38)16-36-15-20(32-25(39)19-14-31-37-6-2-5-30-24(19)37)23(33-36)18-13-17(27)3-4-21(18)40-26(28)29/h2-6,13-15,26H,7-12,16H2,1H3,(H,32,39)
InChIKeyBSSPAYRHNARHLZ-UHFFFAOYSA-N
MW605.07 g/mol
LogP3.61
Rot. Bonds10

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522596) has the molecular formula C26H27ClF2N8O3S and a molecular weight of 605.07 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522596
Molecular FormulaC26H27ClF2N8O3S
Molecular Weight605.07 g/mol
Exact Mass604.16
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H27ClF2N8O3S/c1-41-12-11-34-7-9-35(10-8-34)22(38)16-36-15-20(32-25(39)19-14-31-37-6-2-5-30-24(19)37)23(33-36)18-13-17(27)3-4-21(18)40-26(28)29/h2-6,13-15,26H,7-12,16H2,1H3,(H,32,39)
InChIKeyBSSPAYRHNARHLZ-UHFFFAOYSA-N
XLogP3.61
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.07
LogP ≤ 53.61
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-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522596) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]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-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BSSPAYRHNARHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N8O3S/c1-41-12-11-34-7-9-35(10-8-34)22(38)16-36-15-20(32-25(39)19-14-31-37-6-2-5-30-24(19)37)23(33-36)18-13-17(27)3-4-21(18)40-26(28)29/h2-6,13-15,26H,7-12,16H2,1H3,(H,32,39).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 605.07 g/mol, XLogP of 3.61, 10 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-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).