3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

C22H22FN9 — CID 171830134

IUPAC3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CNC(c1cnn(C)c1)C3
InChIInChI=1S/C22H22FN9/c1-13-10-30(20-4-3-15(6-24)32-22(20)17(23)8-27-32)12-21-16-5-18(14-7-26-29(2)11-14)25-9-19(16)28-31(13)21/h3-4,7-8,11,13,18,25H,5,9-10,12H2,1-2H3/t13-,18?/m1/s1
InChIKeyWIMLUTFZRFGBGZ-YJJYDOSJSA-N
MW431.48 g/mol
LogP2.24
Rot. Bonds2

About 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 171830134) has the molecular formula C22H22FN9 and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID171830134
Molecular FormulaC22H22FN9
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CNC(c1cnn(C)c1)C3
InChIInChI=1S/C22H22FN9/c1-13-10-30(20-4-3-15(6-24)32-22(20)17(23)8-27-32)12-21-16-5-18(14-7-26-29(2)11-14)25-9-19(16)28-31(13)21/h3-4,7-8,11,13,18,25H,5,9-10,12H2,1-2H3/t13-,18?/m1/s1
InChIKeyWIMLUTFZRFGBGZ-YJJYDOSJSA-N
XLogP2.24
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The IUPAC name of 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (CID 171830134) is 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.
What is the SMILES notation for 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The canonical SMILES for 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CNC(c1cnn(C)c1)C3.
What is the InChIKey of 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is WIMLUTFZRFGBGZ-YJJYDOSJSA-N. The full InChI is InChI=1S/C22H22FN9/c1-13-10-30(20-4-3-15(6-24)32-22(20)17(23)8-27-32)12-21-16-5-18(14-7-26-29(2)11-14)25-9-19(16)28-31(13)21/h3-4,7-8,11,13,18,25H,5,9-10,12H2,1-2H3/t13-,18?/m1/s1.
What are the key properties of 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 431.48 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(6R)-6-methyl-12-(1-methylpyrazol-4-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 171830134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).