(3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen

C21H27FN6O2 — CID 153398957

IUPAC(3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen
SMILESC[C@@H]1CN(c2cnc(C#N)c3ncccc23)C[C@H](CNC(=O)[C@]2(F)CCN(C)C2)O1.[H][H]
InChIInChI=1S/C21H25FN6O2.H2/c1-14-11-28(18-10-25-17(8-23)19-16(18)4-3-6-24-19)12-15(30-14)9-26-20(29)21(22)5-7-27(2)13-21;/h3-4,6,10,14-15H,5,7,9,11-13H2,1-2H3,(H,26,29);1H/t14-,15+,21+;/m1./s1
InChIKeyQDVSXGPJHFIXJI-FALQRVIKSA-N
MW414.49 g/mol
LogP1.50
Rot. Bonds4

About (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen

(3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen (PubChem CID 153398957) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen
PubChem CID153398957
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name(3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen
SMILESC[C@@H]1CN(c2cnc(C#N)c3ncccc23)C[C@H](CNC(=O)[C@]2(F)CCN(C)C2)O1.[H][H]
InChIInChI=1S/C21H25FN6O2.H2/c1-14-11-28(18-10-25-17(8-23)19-16(18)4-3-6-24-19)12-15(30-14)9-26-20(29)21(22)5-7-27(2)13-21;/h3-4,6,10,14-15H,5,7,9,11-13H2,1-2H3,(H,26,29);1H/t14-,15+,21+;/m1./s1
InChIKeyQDVSXGPJHFIXJI-FALQRVIKSA-N
XLogP1.50
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen?
The IUPAC name of (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen (CID 153398957) is (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen?
The canonical SMILES for (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen is C[C@@H]1CN(c2cnc(C#N)c3ncccc23)C[C@H](CNC(=O)[C@]2(F)CCN(C)C2)O1.[H][H].
What is the InChIKey of (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen?
The InChIKey is QDVSXGPJHFIXJI-FALQRVIKSA-N. The full InChI is InChI=1S/C21H25FN6O2.H2/c1-14-11-28(18-10-25-17(8-23)19-16(18)4-3-6-24-19)12-15(30-14)9-26-20(29)21(22)5-7-27(2)13-21;/h3-4,6,10,14-15H,5,7,9,11-13H2,1-2H3,(H,26,29);1H/t14-,15+,21+;/m1./s1.
What are the key properties of (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen?
(3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen has a molecular weight of 414.49 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-methylmorpholin-2-yl]methyl]-3-fluoro-1-methylpyrrolidine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 153398957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).