2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C26H24FN5O — CID 18433480

IUPAC2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(c3cccc4ccc(O)cc34)C2)cc1F
InChIInChI=1S/C26H24FN5O/c27-25-10-18(4-5-20(25)12-28)15-32-17-29-13-22(32)14-30-21-8-9-31(16-21)26-3-1-2-19-6-7-23(33)11-24(19)26/h1-7,10-11,13,17,21,30,33H,8-9,14-16H2
InChIKeyDPAWMRBANDZPGL-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.17
Rot. Bonds6

About 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18433480) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID18433480
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(c3cccc4ccc(O)cc34)C2)cc1F
InChIInChI=1S/C26H24FN5O/c27-25-10-18(4-5-20(25)12-28)15-32-17-29-13-22(32)14-30-21-8-9-31(16-21)26-3-1-2-19-6-7-23(33)11-24(19)26/h1-7,10-11,13,17,21,30,33H,8-9,14-16H2
InChIKeyDPAWMRBANDZPGL-UHFFFAOYSA-N
XLogP4.17
TPSA77.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

31-Oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 1267
(5S)-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 5326625
(5R)-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 9846543
8-(1H-imidazol-5-ylmethylamino)naphthalen-2-ol
CID 44343243
2,4-Difluoro-3-[3-[2-(naphthalen-1-ylamino)ethyl]imidazol-4-yl]phenol
CID 127046261
2-fluoro-4-[[5-[[[(3S)-1-[2-(3-hydroxyphenyl)phenyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10874519
(R)-2-Fluoro-4-(5-{[1-(3-hydroxybenzyl)-2-oxopyrrolidin-3-ylamino]methyl}imidazol-1-ylmethyl)benzonitrile
CID 10884289
2-fluoro-4-[[5-[[[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10917450
2-fluoro-4-[[5-[[[(3R)-1-[(S)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10983861
2-fluoro-4-[[5-[[[(3R)-1-[(R)-(3-hydroxyphenyl)-phenylmethyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11005545
2-fluoro-4-[[5-[[[(3R)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11102327
(S)-{2-[3-(4-cyano-3-fluorobenzyl)-3H-imidazol-4-yl]ethyl}-{1-[7-hydroxynaphthalen-1-yl]-2-oxo-pyrrolidin-3-yl}carbamic acid tert-butyl ester
CID 11813797

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 18433480) is 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CNC2CCN(c3cccc4ccc(O)cc34)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DPAWMRBANDZPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c27-25-10-18(4-5-20(25)12-28)15-32-17-29-13-22(32)14-30-21-8-9-31(16-21)26-3-1-2-19-6-7-23(33)11-24(19)26/h1-7,10-11,13,17,21,30,33H,8-9,14-16H2.
What are the key properties of 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 441.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[[1-(7-hydroxynaphthalen-1-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).