N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H25F3N8O3S — CID 90272262

IUPACN-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)(=O)c4cccc(C(F)(F)F)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H25F3N8O3S/c1-18-6-8-20(9-7-18)39-24(35-27(40)21-17-33-38-13-3-12-32-26(21)38)16-22(36-39)19-10-14-37(15-11-19)43(41,42)25-5-2-4-23(34-25)28(29,30)31/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,35,40)
InChIKeyJHBVVSYIIWWODN-UHFFFAOYSA-N
MW610.62 g/mol
LogP4.46
Rot. Bonds6

About N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90272262) has the molecular formula C28H25F3N8O3S and a molecular weight of 610.62 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90272262
Molecular FormulaC28H25F3N8O3S
Molecular Weight610.62 g/mol
Exact Mass610.17
IUPAC NameN-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)(=O)c4cccc(C(F)(F)F)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H25F3N8O3S/c1-18-6-8-20(9-7-18)39-24(35-27(40)21-17-33-38-13-3-12-32-26(21)38)16-22(36-39)19-10-14-37(15-11-19)43(41,42)25-5-2-4-23(34-25)28(29,30)31/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,35,40)
InChIKeyJHBVVSYIIWWODN-UHFFFAOYSA-N
XLogP4.46
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90272262) is N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(S(=O)(=O)c4cccc(C(F)(F)F)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JHBVVSYIIWWODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O3S/c1-18-6-8-20(9-7-18)39-24(35-27(40)21-17-33-38-13-3-12-32-26(21)38)16-22(36-39)19-10-14-37(15-11-19)43(41,42)25-5-2-4-23(34-25)28(29,30)31/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,35,40).
What are the key properties of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 610.62 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90272262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).