[(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol

C18H25FN4O — CID 163500809

IUPAC[(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol
SMILESCC[C@@H](C)Nc1cn(-c2cc(F)cc(N3CCC[C@H]3CO)c2)cn1
InChIInChI=1S/C18H25FN4O/c1-3-13(2)21-18-10-22(12-20-18)16-7-14(19)8-17(9-16)23-6-4-5-15(23)11-24/h7-10,12-13,15,21,24H,3-6,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyCUNUQGGHTDOKKT-HIFRSBDPSA-N
MW332.42 g/mol
LogP3.18
Rot. Bonds6

About [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol (PubChem CID 163500809) has the molecular formula C18H25FN4O and a molecular weight of 332.42 g/mol. Its IUPAC name is [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol
PubChem CID163500809
Molecular FormulaC18H25FN4O
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name[(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol
SMILESCC[C@@H](C)Nc1cn(-c2cc(F)cc(N3CCC[C@H]3CO)c2)cn1
InChIInChI=1S/C18H25FN4O/c1-3-13(2)21-18-10-22(12-20-18)16-7-14(19)8-17(9-16)23-6-4-5-15(23)11-24/h7-10,12-13,15,21,24H,3-6,11H2,1-2H3/t13-,15+/m1/s1
InChIKeyCUNUQGGHTDOKKT-HIFRSBDPSA-N
XLogP3.18
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-fluorophenyl)pyrrolidin-2-yl]methanol
CID 173099689
[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363589
[1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363638
[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
CID 137362700
[1-[6-[1-(ethylamino)ethyl]-3-pyridinyl]pyrrolidin-2-yl]methanol
CID 83122489
(2R)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]butan-1-ol
CID 133434749
[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133298672
[(2S)-1-[5-[[1-[3,4,5-tris(hydroxymethyl)phenyl]imidazol-4-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 166003453
N,N-diethyl-4-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
CID 61409424
[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 142498501
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile
CID 137363652
[1-[4-fluoro-2-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63060776

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol (CID 163500809) is [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol is CC[C@@H](C)Nc1cn(-c2cc(F)cc(N3CCC[C@H]3CO)c2)cn1.
What is the InChIKey of [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol?
The InChIKey is CUNUQGGHTDOKKT-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25FN4O/c1-3-13(2)21-18-10-22(12-20-18)16-7-14(19)8-17(9-16)23-6-4-5-15(23)11-24/h7-10,12-13,15,21,24H,3-6,11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol has a molecular weight of 332.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[4-[[(2R)-butan-2-yl]amino]imidazol-1-yl]-5-fluorophenyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 163500809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).