4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile

C25H28FN3 — CID 171773442

IUPAC4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
SMILESCCN[C@@H]1C[C@@H]2CC[C@H]1N2Cc1cccc(-c2ccc(C#N)c(F)c2)c1C1CC1
InChIInChI=1S/C25H28FN3/c1-2-28-23-13-20-10-11-24(23)29(20)15-19-4-3-5-21(25(19)16-6-7-16)17-8-9-18(14-27)22(26)12-17/h3-5,8-9,12,16,20,23-24,28H,2,6-7,10-11,13,15H2,1H3/t20-,23+,24+/m0/s1
InChIKeyNUXMCEXGOFFDCM-TUACAJSNSA-N
MW389.52 g/mol
LogP4.96
Rot. Bonds6

About 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile

4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile (PubChem CID 171773442) has the molecular formula C25H28FN3 and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
PubChem CID171773442
Molecular FormulaC25H28FN3
Molecular Weight389.52 g/mol
Exact Mass389.23
IUPAC Name4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile
SMILESCCN[C@@H]1C[C@@H]2CC[C@H]1N2Cc1cccc(-c2ccc(C#N)c(F)c2)c1C1CC1
InChIInChI=1S/C25H28FN3/c1-2-28-23-13-20-10-11-24(23)29(20)15-19-4-3-5-21(25(19)16-6-7-16)17-8-9-18(14-27)22(26)12-17/h3-5,8-9,12,16,20,23-24,28H,2,6-7,10-11,13,15H2,1H3/t20-,23+,24+/m0/s1
InChIKeyNUXMCEXGOFFDCM-TUACAJSNSA-N
XLogP4.96
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773564
4-[3-[(6-amino-2-azabicyclo[2.2.2]octan-2-yl)methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773344
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
CID 171773575
4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773301
4-(2-ethyl-3-methylphenyl)-2-fluorobenzonitrile
CID 143636725
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1,2-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773418
4-[3-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chloro-1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171773462
4-[3-[[(4R)-4-amino-5-methyl-1-azabicyclo[3.2.0]heptan-2-yl]methyl]-2-cyclopropyl-5-fluorophenyl]-2-fluorobenzonitrile;ethane
CID 171831302
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile
CID 171773427
4-[3-[(6-amino-2-azabicyclo[2.2.1]heptan-2-yl)methyl]-2-(1,3-thiazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 171831810
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile (CID 171773442) is 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile is CCN[C@@H]1C[C@@H]2CC[C@H]1N2Cc1cccc(-c2ccc(C#N)c(F)c2)c1C1CC1.
What is the InChIKey of 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is NUXMCEXGOFFDCM-TUACAJSNSA-N. The full InChI is InChI=1S/C25H28FN3/c1-2-28-23-13-20-10-11-24(23)29(20)15-19-4-3-5-21(25(19)16-6-7-16)17-8-9-18(14-27)22(26)12-17/h3-5,8-9,12,16,20,23-24,28H,2,6-7,10-11,13,15H2,1H3/t20-,23+,24+/m0/s1.
What are the key properties of 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile?
4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 389.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-3-[[(1R,2R,4S)-2-(ethylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).