(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide

C15H18F2N4O — CID 50996092

IUPAC(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1
InChIInChI=1S/C15H18F2N4O/c1-2-13(19)15(22)20-10-3-4-21(8-10)14-6-12(17)11(16)5-9(14)7-18/h5-6,10,13H,2-4,8,19H2,1H3,(H,20,22)/t10-,13-/m0/s1
InChIKeyQKMXKYVSOBCBKK-GWCFXTLKSA-N
MW308.33 g/mol
LogP1.27
Rot. Bonds4

About (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide

(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide (PubChem CID 50996092) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide
PubChem CID50996092
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1
InChIInChI=1S/C15H18F2N4O/c1-2-13(19)15(22)20-10-3-4-21(8-10)14-6-12(17)11(16)5-9(14)7-18/h5-6,10,13H,2-4,8,19H2,1H3,(H,20,22)/t10-,13-/m0/s1
InChIKeyQKMXKYVSOBCBKK-GWCFXTLKSA-N
XLogP1.27
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide (CID 50996092) is (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide is CC[C@H](N)C(=O)N[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide?
The InChIKey is QKMXKYVSOBCBKK-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H18F2N4O/c1-2-13(19)15(22)20-10-3-4-21(8-10)14-6-12(17)11(16)5-9(14)7-18/h5-6,10,13H,2-4,8,19H2,1H3,(H,20,22)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide?
(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide has a molecular weight of 308.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 50996092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).