bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen

C34H40N14O12P2S2 — CID 157055740

IUPACbis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H]
InChIInChI=1S/2C17H17N7O2S.2HO4P.2H2/c2*18-5-4-17(9-23(10-17)27(25,26)13-1-2-13)24-8-12(7-22-24)15-14-3-6-19-16(14)21-11-20-15;2*1-4-5(2)3;;/h2*3,6-8,11,13H,1-2,4,9-10H2,(H,19,20,21);2*1H;2*1H
InChIKeyAASRXOQXQWMNLV-UHFFFAOYSA-N
MW962.86 g/mol
LogP1.96
Rot. Bonds12

About bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen

bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen (PubChem CID 157055740) has the molecular formula C34H40N14O12P2S2 and a molecular weight of 962.86 g/mol. Its IUPAC name is bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen.

Molecular Properties

Compound Namebis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen
PubChem CID157055740
Molecular FormulaC34H40N14O12P2S2
Molecular Weight962.86 g/mol
Exact Mass962.19
IUPAC Namebis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H]
InChIInChI=1S/2C17H17N7O2S.2HO4P.2H2/c2*18-5-4-17(9-23(10-17)27(25,26)13-1-2-13)24-8-12(7-22-24)15-14-3-6-19-16(14)21-11-20-15;2*1-4-5(2)3;;/h2*3,6-8,11,13H,1-2,4,9-10H2,(H,19,20,21);2*1H;2*1H
InChIKeyAASRXOQXQWMNLV-UHFFFAOYSA-N
XLogP1.96
TPSA380.30 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.86
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Baricitinib
CID 44205240
Ilunocitinib
CID 44231134
US11285140, Example 255
CID 67390830
US9999619, Example 252
CID 67390844
US9999619, Example 256
CID 67391010
US9999619, Example 253
CID 67391251
US9999619, Example 251
CID 67391506
US9999619, Example 254
CID 67391744
US9999619, Example 257
CID 67392001
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
CID 129237043
Baricitinib phosphate
CID 44231848

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?
The IUPAC name of bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen (CID 157055740) is bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen.
What is the SMILES notation for bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?
The canonical SMILES for bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.O=[P+]([O-])OO.O=[P+]([O-])OO.[H][H].[H][H].
What is the InChIKey of bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?
The InChIKey is AASRXOQXQWMNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17N7O2S.2HO4P.2H2/c2*18-5-4-17(9-23(10-17)27(25,26)13-1-2-13)24-8-12(7-22-24)15-14-3-6-19-16(14)21-11-20-15;2*1-4-5(2)3;;/h2*3,6-8,11,13H,1-2,4,9-10H2,(H,19,20,21);2*1H;2*1H.
What are the key properties of bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen?
bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen has a molecular weight of 962.86 g/mol, XLogP of 1.96, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[1-cyclopropylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen is sourced from PubChem (CID 157055740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).