3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile

C33H30F5N9O2 — CID 167010673

IUPAC3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile
SMILESC[C@H]1CN(c2ccc(F)c(OCc3ccc(C#N)cc3F)c2)CCN1Cc1nc2cc(-c3n[nH]c(C(F)(F)F)n3)ncc2n1C[C@@H]1CCO1
InChIInChI=1S/C33H30F5N9O2/c1-19-15-46(22-4-5-24(34)29(11-22)49-18-21-3-2-20(13-39)10-25(21)35)8-7-45(19)17-30-41-26-12-27(31-42-32(44-43-31)33(36,37)38)40-14-28(26)47(30)16-23-6-9-48-23/h2-5,10-12,14,19,23H,6-9,15-18H2,1H3,(H,42,43,44)/t19-,23-/m0/s1
InChIKeyWJRBDXKETUQCSQ-CVDCTZTESA-N
MW679.65 g/mol
LogP5.46
Rot. Bonds9

About 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile

3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 167010673) has the molecular formula C33H30F5N9O2 and a molecular weight of 679.65 g/mol. Its IUPAC name is 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile
PubChem CID167010673
Molecular FormulaC33H30F5N9O2
Molecular Weight679.65 g/mol
Exact Mass679.24
IUPAC Name3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile
SMILESC[C@H]1CN(c2ccc(F)c(OCc3ccc(C#N)cc3F)c2)CCN1Cc1nc2cc(-c3n[nH]c(C(F)(F)F)n3)ncc2n1C[C@@H]1CCO1
InChIInChI=1S/C33H30F5N9O2/c1-19-15-46(22-4-5-24(34)29(11-22)49-18-21-3-2-20(13-39)10-25(21)35)8-7-45(19)17-30-41-26-12-27(31-42-32(44-43-31)33(36,37)38)40-14-28(26)47(30)16-23-6-9-48-23/h2-5,10-12,14,19,23H,6-9,15-18H2,1H3,(H,42,43,44)/t19-,23-/m0/s1
InChIKeyWJRBDXKETUQCSQ-CVDCTZTESA-N
XLogP5.46
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 169090808
1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one
CID 175941466
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011150
2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 169090553
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167003601
2-[(4-chloro-2-fluorophenyl)methoxy]-7-[[3-[[(2S)-oxolan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 175953071
6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090425
2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 177260144
4-[[6-[4-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 167010248
2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167432013
4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 167011328
2-[[4-[4-fluoro-3-[(2-fluoro-4-isocyanophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612971

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile (CID 167010673) is 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile is C[C@H]1CN(c2ccc(F)c(OCc3ccc(C#N)cc3F)c2)CCN1Cc1nc2cc(-c3n[nH]c(C(F)(F)F)n3)ncc2n1C[C@@H]1CCO1.
What is the InChIKey of 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile?
The InChIKey is WJRBDXKETUQCSQ-CVDCTZTESA-N. The full InChI is InChI=1S/C33H30F5N9O2/c1-19-15-46(22-4-5-24(34)29(11-22)49-18-21-3-2-20(13-39)10-25(21)35)8-7-45(19)17-30-41-26-12-27(31-42-32(44-43-31)33(36,37)38)40-14-28(26)47(30)16-23-6-9-48-23/h2-5,10-12,14,19,23H,6-9,15-18H2,1H3,(H,42,43,44)/t19-,23-/m0/s1.
What are the key properties of 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile?
3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 679.65 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-fluoro-5-[(3S)-3-methyl-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 167010673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).