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

C25H30FN7O2 — CID 171830199

IUPAC4-[(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
SMILESCC(C[C@H]1Cc2c(nn3c2CN(c2ccc(C#N)n4ncc(F)c24)C[C@H]3C)CN1)C(C)(C)C(=O)O
InChIInChI=1S/C25H30FN7O2/c1-14(25(3,4)24(34)35)7-16-8-18-20(11-28-16)30-32-15(2)12-31(13-22(18)32)21-6-5-17(9-27)33-23(21)19(26)10-29-33/h5-6,10,14-16,28H,7-8,11-13H2,1-4H3,(H,34,35)/t14?,15-,16+/m1/s1
InChIKeySKJHHJGLAYACNV-JAIYHHTPSA-N
MW479.56 g/mol
LogP3.27
Rot. Bonds5

About 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

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 (PubChem CID 171830199) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID171830199
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name4-[(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
SMILESCC(C[C@H]1Cc2c(nn3c2CN(c2ccc(C#N)n4ncc(F)c24)C[C@H]3C)CN1)C(C)(C)C(=O)O
InChIInChI=1S/C25H30FN7O2/c1-14(25(3,4)24(34)35)7-16-8-18-20(11-28-16)30-32-15(2)12-31(13-22(18)32)21-6-5-17(9-27)33-23(21)19(26)10-29-33/h5-6,10,14-16,28H,7-8,11-13H2,1-4H3,(H,34,35)/t14?,15-,16+/m1/s1
InChIKeySKJHHJGLAYACNV-JAIYHHTPSA-N
XLogP3.27
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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)-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C[C@H]1Cc2c(nn3c2CN(c2ccc(C#N)n4ncc(F)c24)C[C@H]3C)CN1)C(C)(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is SKJHHJGLAYACNV-JAIYHHTPSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-14(25(3,4)24(34)35)7-16-8-18-20(11-28-16)30-32-15(2)12-31(13-22(18)32)21-6-5-17(9-27)33-23(21)19(26)10-29-33/h5-6,10,14-16,28H,7-8,11-13H2,1-4H3,(H,34,35)/t14?,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.56 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171830199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).