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

C25H29FN8O2 — CID 171830162

IUPAC4-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CN(C(=O)CN1CCOCC1)[C@@H](C)C3
InChIInChI=1S/C25H29FN8O2/c1-16-9-19-21(13-32(16)24(35)15-30-5-7-36-8-6-30)29-33-17(2)12-31(14-23(19)33)22-4-3-18(10-27)34-25(22)20(26)11-28-34/h3-4,11,16-17H,5-9,12-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyPKFIIGYJYZBVIC-DLBZAZTESA-N
MW492.56 g/mol
LogP1.73
Rot. Bonds3

About 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

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 (PubChem CID 171830162) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID171830162
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name4-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CN(C(=O)CN1CCOCC1)[C@@H](C)C3
InChIInChI=1S/C25H29FN8O2/c1-16-9-19-21(13-32(16)24(35)15-30-5-7-36-8-6-30)29-33-17(2)12-31(14-23(19)33)22-4-3-18(10-27)34-25(22)20(26)11-28-34/h3-4,11,16-17H,5-9,12-15H2,1-2H3/t16-,17+/m0/s1
InChIKeyPKFIIGYJYZBVIC-DLBZAZTESA-N
XLogP1.73
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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)-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
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
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
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
4-[(4R,9aS)-4-methyl-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 155206002
tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate
CID 155205988
4-[8-[2-[4-(3-aminopyrrolidin-1-yl)phenyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile;methanol
CID 155708049

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)Cc2c3c(nn21)CN(C(=O)CN1CCOCC1)[C@@H](C)C3.
What is the InChIKey of 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?
The InChIKey is PKFIIGYJYZBVIC-DLBZAZTESA-N. The full InChI is InChI=1S/C25H29FN8O2/c1-16-9-19-21(13-32(16)24(35)15-30-5-7-36-8-6-30)29-33-17(2)12-31(14-23(19)33)22-4-3-18(10-27)34-25(22)20(26)11-28-34/h3-4,11,16-17H,5-9,12-15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.56 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171830162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).