(2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide

C28H35F4N5O3 — CID 134420681

IUPAC(2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C28H35F4N5O3/c29-21-13-19(26(39)37-10-1-3-23(37)25(33)38)4-5-20(21)22-14-35-24(15-34-22)40-16-18-6-11-36(12-7-18)17-27(8-2-9-27)28(30,31)32/h4-5,13-15,18,23,26,39H,1-3,6-12,16-17H2,(H2,33,38)/t23-,26?/m0/s1
InChIKeyGAKGBLWJPGPOJK-ZZHFZYNASA-N
MW565.61 g/mol
LogP4.05
Rot. Bonds9

About (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide

(2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide (PubChem CID 134420681) has the molecular formula C28H35F4N5O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide
PubChem CID134420681
Molecular FormulaC28H35F4N5O3
Molecular Weight565.61 g/mol
Exact Mass565.27
IUPAC Name(2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C28H35F4N5O3/c29-21-13-19(26(39)37-10-1-3-23(37)25(33)38)4-5-20(21)22-14-35-24(15-34-22)40-16-18-6-11-36(12-7-18)17-27(8-2-9-27)28(30,31)32/h4-5,13-15,18,23,26,39H,1-3,6-12,16-17H2,(H2,33,38)/t23-,26?/m0/s1
InChIKeyGAKGBLWJPGPOJK-ZZHFZYNASA-N
XLogP4.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide (CID 134420681) is (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1.
What is the InChIKey of (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide?
The InChIKey is GAKGBLWJPGPOJK-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H35F4N5O3/c29-21-13-19(26(39)37-10-1-3-23(37)25(33)38)4-5-20(21)22-14-35-24(15-34-22)40-16-18-6-11-36(12-7-18)17-27(8-2-9-27)28(30,31)32/h4-5,13-15,18,23,26,39H,1-3,6-12,16-17H2,(H2,33,38)/t23-,26?/m0/s1.
What are the key properties of (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide?
(2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134420681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).