[(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol

C21H22FN5O — CID 58547102

IUPAC[(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1C[C@H](F)CN1c1nccnc1C1CN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C21H22FN5O/c22-16-9-17(13-28)27(12-16)21-20(23-7-8-24-21)15-10-26(11-15)19-6-5-14-3-1-2-4-18(14)25-19/h1-8,15-17,28H,9-13H2/t16-,17-/m0/s1
InChIKeyVJTQJWQSWZZQKB-IRXDYDNUSA-N
MW379.44 g/mol
LogP2.54
Rot. Bonds4

About [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol

[(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 58547102) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID58547102
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name[(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1C[C@H](F)CN1c1nccnc1C1CN(c2ccc3ccccc3n2)C1
InChIInChI=1S/C21H22FN5O/c22-16-9-17(13-28)27(12-16)21-20(23-7-8-24-21)15-10-26(11-15)19-6-5-14-3-1-2-4-18(14)25-19/h1-8,15-17,28H,9-13H2/t16-,17-/m0/s1
InChIKeyVJTQJWQSWZZQKB-IRXDYDNUSA-N
XLogP2.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol (CID 58547102) is [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1C[C@H](F)CN1c1nccnc1C1CN(c2ccc3ccccc3n2)C1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is VJTQJWQSWZZQKB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-16-9-17(13-28)27(12-16)21-20(23-7-8-24-21)15-10-26(11-15)19-6-5-14-3-1-2-4-18(14)25-19/h1-8,15-17,28H,9-13H2/t16-,17-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 379.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58547102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).