3-fluoro-4-[(6R)-6-methyl-12-pyridin-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

C23H21FN8 — CID 171830147

IUPAC3-fluoro-4-[(6R)-6-methyl-12-pyridin-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(c1ccncc1)C3
InChIInChI=1S/C23H21FN8/c1-14-12-30(21-3-2-16(9-25)32-23(21)18(24)10-28-32)13-22-17-8-19(15-4-6-26-7-5-15)27-11-20(17)29-31(14)22/h2-7,10,14,19,27H,8,11-13H2,1H3/t14-,19?/m1/s1
InChIKeyKTNIUHCYYAOYOK-MJTSIZKDSA-N
MW428.48 g/mol
LogP2.90
Rot. Bonds2

About 3-fluoro-4-[(6R)-6-methyl-12-pyridin-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-pyridin-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 171830147) has the molecular formula C23H21FN8 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-fluoro-4-[(6R)-6-methyl-12-pyridin-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-pyridin-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 CID171830147
Molecular FormulaC23H21FN8
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name3-fluoro-4-[(6R)-6-methyl-12-pyridin-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(c1ccncc1)C3
InChIInChI=1S/C23H21FN8/c1-14-12-30(21-3-2-16(9-25)32-23(21)18(24)10-28-32)13-22-17-8-19(15-4-6-26-7-5-15)27-11-20(17)29-31(14)22/h2-7,10,14,19,27H,8,11-13H2,1H3/t14-,19?/m1/s1
InChIKeyKTNIUHCYYAOYOK-MJTSIZKDSA-N
XLogP2.90
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-pyridin-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-pyridin-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 171830147) is 3-fluoro-4-[(6R)-6-methyl-12-pyridin-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-pyridin-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-pyridin-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(c1ccncc1)C3.
What is the InChIKey of 3-fluoro-4-[(6R)-6-methyl-12-pyridin-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 KTNIUHCYYAOYOK-MJTSIZKDSA-N. The full InChI is InChI=1S/C23H21FN8/c1-14-12-30(21-3-2-16(9-25)32-23(21)18(24)10-28-32)13-22-17-8-19(15-4-6-26-7-5-15)27-11-20(17)29-31(14)22/h2-7,10,14,19,27H,8,11-13H2,1H3/t14-,19?/m1/s1.
What are the key properties of 3-fluoro-4-[(6R)-6-methyl-12-pyridin-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-pyridin-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 428.48 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(6R)-6-methyl-12-pyridin-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 171830147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).