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

C25H30BrN7O3S — CID 146012053

IUPAC2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(Br)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C25H30BrN7O3S/c1-37(35,36)19-5-3-18(4-6-19)30-23-22-20(8-13-28-24(22)34)33(31-23)25(9-12-27)10-14-32(15-11-25)21-7-2-17(26)16-29-21/h2-7,16,20,22-23,30-31H,8-11,13-15H2,1H3,(H,28,34)
InChIKeyRTLDXMPRWFSEHZ-UHFFFAOYSA-N
MW588.53 g/mol
LogP2.26
Rot. Bonds6

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

2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 146012053) has the molecular formula C25H30BrN7O3S and a molecular weight of 588.53 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
PubChem CID146012053
Molecular FormulaC25H30BrN7O3S
Molecular Weight588.53 g/mol
Exact Mass587.13
IUPAC Name2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(Br)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C25H30BrN7O3S/c1-37(35,36)19-5-3-18(4-6-19)30-23-22-20(8-13-28-24(22)34)33(31-23)25(9-12-27)10-14-32(15-11-25)21-7-2-17(26)16-29-21/h2-7,16,20,22-23,30-31H,8-11,13-15H2,1H3,(H,28,34)
InChIKeyRTLDXMPRWFSEHZ-UHFFFAOYSA-N
XLogP2.26
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

CID 146012046
CID 146012046
CID 146012048
CID 146012048
CID 146012049
CID 146012049
CID 146047353
CID 146047353
CID 146012047
CID 146012047
CID 146012052
CID 146012052
CID 146047357
CID 146047357
CID 146047384
CID 146047384
CID 146047385
CID 146047385
CID 146047388
CID 146047388
CID 146047389
CID 146047389
CID 146047364
CID 146047364

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (CID 146012053) is 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile is CS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(Br)cn4)CC3)C3CCNC(=O)C23)cc1.
What is the InChIKey of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is RTLDXMPRWFSEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN7O3S/c1-37(35,36)19-5-3-18(4-6-19)30-23-22-20(8-13-28-24(22)34)33(31-23)25(9-12-27)10-14-32(15-11-25)21-7-2-17(26)16-29-21/h2-7,16,20,22-23,30-31H,8-11,13-15H2,1H3,(H,28,34).
What are the key properties of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 588.53 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 146012053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).