4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile

C35H42F3N5O — CID 166724150

IUPAC4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile
SMILESCCc1nccn1C[C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3c(F)cc(C#N)cc3F)C2)CC1)[C@H]1CCC[C@@H]1OC
InChIInChI=1S/C35H42F3N5O/c1-3-33-40-12-15-42(33)23-35(27-6-4-7-28(36)18-27,29-8-5-9-32(29)44-2)26-10-13-41(14-11-26)20-25-21-43(22-25)34-30(37)16-24(19-39)17-31(34)38/h4,6-7,12,15-18,25-26,29,32H,3,5,8-11,13-14,20-23H2,1-2H3/t29-,32-,35-/m0/s1
InChIKeyNYJOQFSPSWECBW-BMHWHTMQSA-N
MW605.75 g/mol
LogP6.34
Rot. Bonds10

About 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile

4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile (PubChem CID 166724150) has the molecular formula C35H42F3N5O and a molecular weight of 605.75 g/mol. Its IUPAC name is 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile
PubChem CID166724150
Molecular FormulaC35H42F3N5O
Molecular Weight605.75 g/mol
Exact Mass605.33
IUPAC Name4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile
SMILESCCc1nccn1C[C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3c(F)cc(C#N)cc3F)C2)CC1)[C@H]1CCC[C@@H]1OC
InChIInChI=1S/C35H42F3N5O/c1-3-33-40-12-15-42(33)23-35(27-6-4-7-28(36)18-27,29-8-5-9-32(29)44-2)26-10-13-41(14-11-26)20-25-21-43(22-25)34-30(37)16-24(19-39)17-31(34)38/h4,6-7,12,15-18,25-26,29,32H,3,5,8-11,13-14,20-23H2,1-2H3/t29-,32-,35-/m0/s1
InChIKeyNYJOQFSPSWECBW-BMHWHTMQSA-N
XLogP6.34
TPSA57.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile with MolForge

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Related Compounds

[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate
CID 158622245
4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 166724163
methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 162481538
4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate
CID 145397424
[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 175146430
methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 153407620
methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 159725124
methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 153315460
[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid
CID 156513827
[(1S,2R)-2-[(1S)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethyl]cyclopentyl] propanoate
CID 158397063
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842845
4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397387

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile (CID 166724150) is 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile is CCc1nccn1C[C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3c(F)cc(C#N)cc3F)C2)CC1)[C@H]1CCC[C@@H]1OC.
What is the InChIKey of 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile?
The InChIKey is NYJOQFSPSWECBW-BMHWHTMQSA-N. The full InChI is InChI=1S/C35H42F3N5O/c1-3-33-40-12-15-42(33)23-35(27-6-4-7-28(36)18-27,29-8-5-9-32(29)44-2)26-10-13-41(14-11-26)20-25-21-43(22-25)34-30(37)16-24(19-39)17-31(34)38/h4,6-7,12,15-18,25-26,29,32H,3,5,8-11,13-14,20-23H2,1-2H3/t29-,32-,35-/m0/s1.
What are the key properties of 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile?
4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile has a molecular weight of 605.75 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 166724150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).