3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen

C29H31FN5OP — CID 155734337

IUPAC3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen
SMILESCc1cc(-c2c(C(C)(C)CC#N)n(Cc3ccccc3F)c3cc4cn[nH]c4cc23)cnc1P(C)(C)=O.[H][H]
InChIInChI=1S/C29H29FN5OP.H2/c1-18-12-21(15-32-28(18)37(4,5)36)26-22-14-24-20(16-33-34-24)13-25(22)35(27(26)29(2,3)10-11-31)17-19-8-6-7-9-23(19)30;/h6-9,12-16H,10,17H2,1-5H3,(H,33,34);1H
InChIKeyQLRGLZXRPIZLHY-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.76
Rot. Bonds6

About 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen

3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen (PubChem CID 155734337) has the molecular formula C29H31FN5OP and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen.

Molecular Properties

Compound Name3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen
PubChem CID155734337
Molecular FormulaC29H31FN5OP
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen
SMILESCc1cc(-c2c(C(C)(C)CC#N)n(Cc3ccccc3F)c3cc4cn[nH]c4cc23)cnc1P(C)(C)=O.[H][H]
InChIInChI=1S/C29H29FN5OP.H2/c1-18-12-21(15-32-28(18)37(4,5)36)26-22-14-24-20(16-33-34-24)13-25(22)35(27(26)29(2,3)10-11-31)17-19-8-6-7-9-23(19)30;/h6-9,12-16H,10,17H2,1-5H3,(H,33,34);1H
InChIKeyQLRGLZXRPIZLHY-UHFFFAOYSA-N
XLogP6.76
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen?
The IUPAC name of 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen (CID 155734337) is 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen.
What is the SMILES notation for 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen?
The canonical SMILES for 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen is Cc1cc(-c2c(C(C)(C)CC#N)n(Cc3ccccc3F)c3cc4cn[nH]c4cc23)cnc1P(C)(C)=O.[H][H].
What is the InChIKey of 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen?
The InChIKey is QLRGLZXRPIZLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN5OP.H2/c1-18-12-21(15-32-28(18)37(4,5)36)26-22-14-24-20(16-33-34-24)13-25(22)35(27(26)29(2,3)10-11-31)17-19-8-6-7-9-23(19)30;/h6-9,12-16H,10,17H2,1-5H3,(H,33,34);1H.
What are the key properties of 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen?
3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen has a molecular weight of 515.57 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(6-dimethylphosphoryl-5-methyl-3-pyridinyl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile;molecular hydrogen is sourced from PubChem (CID 155734337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).