methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate

C19H26F2N4O4 — CID 71521837

IUPACmethyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C19H26F2N4O4/c1-11(2)6-13(18(27)28-3)23-16(26)14-7-22-15(25-9-19(20,21)10-25)17(24-14)29-8-12-4-5-12/h7,11-13H,4-6,8-10H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyPKRCOWMEAKKVEC-ZDUSSCGKSA-N
MW412.44 g/mol
LogP2.04
Rot. Bonds9

About methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 71521837) has the molecular formula C19H26F2N4O4 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate
PubChem CID71521837
Molecular FormulaC19H26F2N4O4
Molecular Weight412.44 g/mol
Exact Mass412.19
IUPAC Namemethyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C19H26F2N4O4/c1-11(2)6-13(18(27)28-3)23-16(26)14-7-22-15(25-9-19(20,21)10-25)17(24-14)29-8-12-4-5-12/h7,11-13H,4-6,8-10H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyPKRCOWMEAKKVEC-ZDUSSCGKSA-N
XLogP2.04
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate (CID 71521837) is methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is PKRCOWMEAKKVEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26F2N4O4/c1-11(2)6-13(18(27)28-3)23-16(26)14-7-22-15(25-9-19(20,21)10-25)17(24-14)29-8-12-4-5-12/h7,11-13H,4-6,8-10H2,1-3H3,(H,23,26)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 412.44 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 71521837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).