4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

C22H26FN7O2 — CID 171830108

IUPAC4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CN(C[C@H](O)CO)[C@@H](C)C3
InChIInChI=1S/C22H26FN7O2/c1-13-5-17-19(10-27(13)9-16(32)12-31)26-29-14(2)8-28(11-21(17)29)20-4-3-15(6-24)30-22(20)18(23)7-25-30/h3-4,7,13-14,16,31-32H,5,8-12H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyYGCKZBDBBFFPDG-LZWOXQAQSA-N
MW439.50 g/mol
LogP1.22
Rot. Bonds4

About 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 171830108) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID171830108
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CN(C[C@H](O)CO)[C@@H](C)C3
InChIInChI=1S/C22H26FN7O2/c1-13-5-17-19(10-27(13)9-16(32)12-31)26-29-14(2)8-28(11-21(17)29)20-4-3-15(6-24)30-22(20)18(23)7-25-30/h3-4,7,13-14,16,31-32H,5,8-12H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyYGCKZBDBBFFPDG-LZWOXQAQSA-N
XLogP1.22
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile with MolForge

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Related Compounds

4-[(6R,12S)-6,12-dimethyl-11-(1H-pyrazol-4-ylmethyl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830093
4-[(6R,12S)-6,12-dimethyl-11-(oxolan-3-yl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830180
4-[(6R,12S)-6,12-dimethyl-11-(2-morpholin-4-ylacetyl)-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830162
4-[(6R,12S)-4-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-6-methyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-2,2,3-trimethylbutanoic acid
CID 171830199
2-[(6R,10S,12R)-4-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-6,10,12-trimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-11-yl]-N,N-dimethylacetamide
CID 171830154
3-fluoro-4-[(6R)-6-methyl-12-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830081
3-fluoro-4-[(6R)-6-methyl-11-(morpholin-4-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830145
3-fluoro-4-[(4R)-9-fluoro-4-methyl-8-piperidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 167483379
3-fluoro-4-[(4R)-8-(4-fluoropyrrolidin-3-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 167483360
2-[4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]piperidin-1-yl]acetamide
CID 167483358
3-fluoro-4-[(4R)-4-methyl-8-[(2R)-morpholin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 167483407
tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate
CID 167483331

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The IUPAC name of 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (CID 171830108) is 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.
What is the SMILES notation for 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The canonical SMILES for 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CN(C[C@H](O)CO)[C@@H](C)C3.
What is the InChIKey of 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is YGCKZBDBBFFPDG-LZWOXQAQSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-13-5-17-19(10-27(13)9-16(32)12-31)26-29-14(2)8-28(11-21(17)29)20-4-3-15(6-24)30-22(20)18(23)7-25-30/h3-4,7,13-14,16,31-32H,5,8-12H2,1-2H3/t13-,14+,16-/m0/s1.
What are the key properties of 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 439.50 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,12S)-11-[(2S)-2,3-dihydroxypropyl]-6,12-dimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 171830108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).