3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile

C28H27FN5OP — CID 155317984

IUPAC3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
SMILESCc1cc(P(C)(C)=O)ncc1-c1c(C(C)(C)CC#N)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H27FN5OP/c1-17-12-25(36(4,5)35)31-16-22(17)26-21-14-23-18(15-32-33-23)13-24(21)34(20-8-6-19(29)7-9-20)27(26)28(2,3)10-11-30/h6-9,12-16H,10H2,1-5H3,(H,32,33)
InChIKeyWTRSNNAOZYTYOO-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.46
Rot. Bonds5

About 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile

3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (PubChem CID 155317984) has the molecular formula C28H27FN5OP and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
PubChem CID155317984
Molecular FormulaC28H27FN5OP
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
SMILESCc1cc(P(C)(C)=O)ncc1-c1c(C(C)(C)CC#N)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H27FN5OP/c1-17-12-25(36(4,5)35)31-16-22(17)26-21-14-23-18(15-32-33-23)13-24(21)34(20-8-6-19(29)7-9-20)27(26)28(2,3)10-11-30/h6-9,12-16H,10H2,1-5H3,(H,32,33)
InChIKeyWTRSNNAOZYTYOO-UHFFFAOYSA-N
XLogP6.46
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782212
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
3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile
CID 155734424
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
CID 168755079
(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
CID 168754908
(2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid
CID 168754669
2-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 155317816
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-3,3-difluoropropanoic acid
CID 168755092
3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine
CID 146522000
6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
CID 155318077
3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 155285199

Frequently Asked Questions

What is the IUPAC name of 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
The IUPAC name of 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (CID 155317984) is 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile.
What is the SMILES notation for 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
The canonical SMILES for 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is Cc1cc(P(C)(C)=O)ncc1-c1c(C(C)(C)CC#N)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
The InChIKey is WTRSNNAOZYTYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN5OP/c1-17-12-25(36(4,5)35)31-16-22(17)26-21-14-23-18(15-32-33-23)13-24(21)34(20-8-6-19(29)7-9-20)27(26)28(2,3)10-11-30/h6-9,12-16H,10H2,1-5H3,(H,32,33).
What are the key properties of 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile has a molecular weight of 499.53 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is sourced from PubChem (CID 155317984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).