4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

C17H19BrFN5 — CID 146271473

IUPAC4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC=C1CC(Br)N(c2ccc(C#N)n3ncc(F)c23)C[C@@H](C)N(C)C1
InChIInChI=1S/C17H19BrFN5/c1-11-6-16(18)23(10-12(2)22(3)9-11)15-5-4-13(7-20)24-17(15)14(19)8-21-24/h4-5,8,12,16H,1,6,9-10H2,2-3H3/t12-,16?/m1/s1
InChIKeyWAWDKPCCACIQDZ-ZGTOLYCTSA-N
MW392.28 g/mol
LogP3.15
Rot. Bonds1

About 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 146271473) has the molecular formula C17H19BrFN5 and a molecular weight of 392.28 g/mol. Its IUPAC name is 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID146271473
Molecular FormulaC17H19BrFN5
Molecular Weight392.28 g/mol
Exact Mass391.08
IUPAC Name4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC=C1CC(Br)N(c2ccc(C#N)n3ncc(F)c23)C[C@@H](C)N(C)C1
InChIInChI=1S/C17H19BrFN5/c1-11-6-16(18)23(10-12(2)22(3)9-11)15-5-4-13(7-20)24-17(15)14(19)8-21-24/h4-5,8,12,16H,1,6,9-10H2,2-3H3/t12-,16?/m1/s1
InChIKeyWAWDKPCCACIQDZ-ZGTOLYCTSA-N
XLogP3.15
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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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
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
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
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
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-[(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)-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
4-[(4R)-8-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]-9-chloro-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 167483328
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The IUPAC name of 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (CID 146271473) is 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.
What is the SMILES notation for 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The canonical SMILES for 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is C=C1CC(Br)N(c2ccc(C#N)n3ncc(F)c23)C[C@@H](C)N(C)C1.
What is the InChIKey of 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is WAWDKPCCACIQDZ-ZGTOLYCTSA-N. The full InChI is InChI=1S/C17H19BrFN5/c1-11-6-16(18)23(10-12(2)22(3)9-11)15-5-4-13(7-20)24-17(15)14(19)8-21-24/h4-5,8,12,16H,1,6,9-10H2,2-3H3/t12-,16?/m1/s1.
What are the key properties of 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?
4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 392.28 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 146271473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).