2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile

C26H30F3N7O3S — CID 146012049

IUPAC2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(C(F)(F)F)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C26H30F3N7O3S/c1-40(38,39)19-5-3-18(4-6-19)33-23-22-20(8-13-31-24(22)37)36(34-23)25(9-12-30)10-14-35(15-11-25)21-7-2-17(16-32-21)26(27,28)29/h2-7,16,20,22-23,33-34H,8-11,13-15H2,1H3,(H,31,37)
InChIKeyMVUKDJVANZZRII-UHFFFAOYSA-N
MW577.63 g/mol
LogP2.52
Rot. Bonds6

About 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile

2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile (PubChem CID 146012049) has the molecular formula C26H30F3N7O3S and a molecular weight of 577.63 g/mol. Its IUPAC name is 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile
PubChem CID146012049
Molecular FormulaC26H30F3N7O3S
Molecular Weight577.63 g/mol
Exact Mass577.21
IUPAC Name2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(C(F)(F)F)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C26H30F3N7O3S/c1-40(38,39)19-5-3-18(4-6-19)33-23-22-20(8-13-31-24(22)37)36(34-23)25(9-12-30)10-14-35(15-11-25)21-7-2-17(16-32-21)26(27,28)29/h2-7,16,20,22-23,33-34H,8-11,13-15H2,1H3,(H,31,37)
InChIKeyMVUKDJVANZZRII-UHFFFAOYSA-N
XLogP2.52
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile (CID 146012049) is 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile is CS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(C(F)(F)F)cn4)CC3)C3CCNC(=O)C23)cc1.
What is the InChIKey of 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
The InChIKey is MVUKDJVANZZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3S/c1-40(38,39)19-5-3-18(4-6-19)33-23-22-20(8-13-31-24(22)37)36(34-23)25(9-12-30)10-14-35(15-11-25)21-7-2-17(16-32-21)26(27,28)29/h2-7,16,20,22-23,33-34H,8-11,13-15H2,1H3,(H,31,37).
What are the key properties of 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile has a molecular weight of 577.63 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 146012049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).