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

C28H25F2N7O2S — CID 90275599

IUPACN-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4cc(F)cc(F)c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H25F2N7O2S/c1-18-3-5-22(6-4-18)37-26(33-28(38)24-17-32-36-10-2-9-31-27(24)36)16-25(34-37)19-7-11-35(12-8-19)40(39)23-14-20(29)13-21(30)15-23/h2-6,9-10,13-17,19H,7-8,11-12H2,1H3,(H,33,38)
InChIKeyZBIKKGADFSVLBH-UHFFFAOYSA-N
MW561.62 g/mol
LogP4.66
Rot. Bonds6

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

N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90275599) has the molecular formula C28H25F2N7O2S and a molecular weight of 561.62 g/mol. Its IUPAC name is N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90275599
Molecular FormulaC28H25F2N7O2S
Molecular Weight561.62 g/mol
Exact Mass561.18
IUPAC NameN-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4cc(F)cc(F)c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H25F2N7O2S/c1-18-3-5-22(6-4-18)37-26(33-28(38)24-17-32-36-10-2-9-31-27(24)36)16-25(34-37)19-7-11-35(12-8-19)40(39)23-14-20(29)13-21(30)15-23/h2-6,9-10,13-17,19H,7-8,11-12H2,1H3,(H,33,38)
InChIKeyZBIKKGADFSVLBH-UHFFFAOYSA-N
XLogP4.66
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90275599) is N-[3-[1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(S(=O)c4cc(F)cc(F)c4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZBIKKGADFSVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O2S/c1-18-3-5-22(6-4-18)37-26(33-28(38)24-17-32-36-10-2-9-31-27(24)36)16-25(34-37)19-7-11-35(12-8-19)40(39)23-14-20(29)13-21(30)15-23/h2-6,9-10,13-17,19H,7-8,11-12H2,1H3,(H,33,38).
What are the key properties of N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90275599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).