1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol

C25H34F2N4O3 — CID 90025436

IUPAC1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc([C@H](O)N4CCC(O)C4)c(F)c3)cn2)CC1
InChIInChI=1S/C25H34F2N4O3/c1-25(2,27)16-30-8-5-17(6-9-30)15-34-23-13-28-22(12-29-23)18-3-4-20(21(26)11-18)24(33)31-10-7-19(32)14-31/h3-4,11-13,17,19,24,32-33H,5-10,14-16H2,1-2H3/t19?,24-/m0/s1
InChIKeyLYBPHPGCBKJDFK-WIIYFNMSSA-N
MW476.57 g/mol
LogP3.18
Rot. Bonds8

About 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol

1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol (PubChem CID 90025436) has the molecular formula C25H34F2N4O3 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol
PubChem CID90025436
Molecular FormulaC25H34F2N4O3
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc([C@H](O)N4CCC(O)C4)c(F)c3)cn2)CC1
InChIInChI=1S/C25H34F2N4O3/c1-25(2,27)16-30-8-5-17(6-9-30)15-34-23-13-28-22(12-29-23)18-3-4-20(21(26)11-18)24(33)31-10-7-19(32)14-31/h3-4,11-13,17,19,24,32-33H,5-10,14-16H2,1-2H3/t19?,24-/m0/s1
InChIKeyLYBPHPGCBKJDFK-WIIYFNMSSA-N
XLogP3.18
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol (CID 90025436) is 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol is CC(C)(F)CN1CCC(COc2cnc(-c3ccc([C@H](O)N4CCC(O)C4)c(F)c3)cn2)CC1.
What is the InChIKey of 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol?
The InChIKey is LYBPHPGCBKJDFK-WIIYFNMSSA-N. The full InChI is InChI=1S/C25H34F2N4O3/c1-25(2,27)16-30-8-5-17(6-9-30)15-34-23-13-28-22(12-29-23)18-3-4-20(21(26)11-18)24(33)31-10-7-19(32)14-31/h3-4,11-13,17,19,24,32-33H,5-10,14-16H2,1-2H3/t19?,24-/m0/s1.
What are the key properties of 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol?
1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol has a molecular weight of 476.57 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidin-3-ol is sourced from PubChem (CID 90025436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).