N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H25Cl2N7O2S — CID 90275624

IUPACN-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4c(Cl)cccc4Cl)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H25Cl2N7O2S/c1-18-6-8-20(9-7-18)37-25(33-28(38)21-17-32-36-13-3-12-31-27(21)36)16-24(34-37)19-10-14-35(15-11-19)40(39)26-22(29)4-2-5-23(26)30/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,33,38)
InChIKeyWGWYFFKSWBFFLB-UHFFFAOYSA-N
MW594.53 g/mol
LogP5.68
Rot. Bonds6

About N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90275624) has the molecular formula C28H25Cl2N7O2S and a molecular weight of 594.53 g/mol. Its IUPAC name is N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90275624
Molecular FormulaC28H25Cl2N7O2S
Molecular Weight594.53 g/mol
Exact Mass593.12
IUPAC NameN-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4c(Cl)cccc4Cl)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H25Cl2N7O2S/c1-18-6-8-20(9-7-18)37-25(33-28(38)21-17-32-36-13-3-12-31-27(21)36)16-24(34-37)19-10-14-35(15-11-19)40(39)26-22(29)4-2-5-23(26)30/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,33,38)
InChIKeyWGWYFFKSWBFFLB-UHFFFAOYSA-N
XLogP5.68
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90275624) is N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(S(=O)c4c(Cl)cccc4Cl)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WGWYFFKSWBFFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N7O2S/c1-18-6-8-20(9-7-18)37-25(33-28(38)21-17-32-36-13-3-12-31-27(21)36)16-24(34-37)19-10-14-35(15-11-19)40(39)26-22(29)4-2-5-23(26)30/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,33,38).
What are the key properties of N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 594.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90275624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).