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

C14H16F2N4O — CID 50996091

IUPAC(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1
InChIInChI=1S/C14H16F2N4O/c1-8(18)14(21)19-10-2-3-20(7-10)13-5-12(16)11(15)4-9(13)6-17/h4-5,8,10H,2-3,7,18H2,1H3,(H,19,21)/t8-,10-/m0/s1
InChIKeyXLOQSZSJTWKCNV-WPRPVWTQSA-N
MW294.31 g/mol
LogP0.88
Rot. Bonds3

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

(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide (PubChem CID 50996091) has the molecular formula C14H16F2N4O and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide
PubChem CID50996091
Molecular FormulaC14H16F2N4O
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1
InChIInChI=1S/C14H16F2N4O/c1-8(18)14(21)19-10-2-3-20(7-10)13-5-12(16)11(15)4-9(13)6-17/h4-5,8,10H,2-3,7,18H2,1H3,(H,19,21)/t8-,10-/m0/s1
InChIKeyXLOQSZSJTWKCNV-WPRPVWTQSA-N
XLogP0.88
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.88
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]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide (CID 50996091) is (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide is C[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]propanamide?
The InChIKey is XLOQSZSJTWKCNV-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H16F2N4O/c1-8(18)14(21)19-10-2-3-20(7-10)13-5-12(16)11(15)4-9(13)6-17/h4-5,8,10H,2-3,7,18H2,1H3,(H,19,21)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide?
(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide has a molecular weight of 294.31 g/mol, XLogP of 0.88, 3 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]propanamide is sourced from PubChem (CID 50996091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).