6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide

C19H27F2N5O3 — CID 71525402

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C
InChIInChI=1S/C19H27F2N5O3/c1-18(2,3)13(16(28)22-4)25-15(27)12-7-23-14(26-9-19(20,21)10-26)17(24-12)29-8-11-5-6-11/h7,11,13H,5-6,8-10H2,1-4H3,(H,22,28)(H,25,27)/t13-/m1/s1
InChIKeySXFZKGPURVZZQK-CYBMUJFWSA-N
MW411.45 g/mol
LogP1.61
Rot. Bonds7

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 71525402) has the molecular formula C19H27F2N5O3 and a molecular weight of 411.45 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide
PubChem CID71525402
Molecular FormulaC19H27F2N5O3
Molecular Weight411.45 g/mol
Exact Mass411.21
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C
InChIInChI=1S/C19H27F2N5O3/c1-18(2,3)13(16(28)22-4)25-15(27)12-7-23-14(26-9-19(20,21)10-26)17(24-12)29-8-11-5-6-11/h7,11,13H,5-6,8-10H2,1-4H3,(H,22,28)(H,25,27)/t13-/m1/s1
InChIKeySXFZKGPURVZZQK-CYBMUJFWSA-N
XLogP1.61
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 71525402) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide?
The InChIKey is SXFZKGPURVZZQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27F2N5O3/c1-18(2,3)13(16(28)22-4)25-15(27)12-7-23-14(26-9-19(20,21)10-26)17(24-12)29-8-11-5-6-11/h7,11,13H,5-6,8-10H2,1-4H3,(H,22,28)(H,25,27)/t13-/m1/s1.
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 71525402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).