(2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide

C14H17FN4O — CID 67060621

IUPAC(2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@]1(c2ccc(F)cc2C#N)CCNC1
InChIInChI=1S/C14H17FN4O/c1-9(17)13(20)19-14(4-5-18-8-14)12-3-2-11(15)6-10(12)7-16/h2-3,6,9,18H,4-5,8,17H2,1H3,(H,19,20)/t9-,14+/m0/s1
InChIKeySDTOPIAFUFWDDN-LKFCYVNXSA-N
MW276.32 g/mol
LogP0.35
Rot. Bonds3

About (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide

(2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide (PubChem CID 67060621) has the molecular formula C14H17FN4O and a molecular weight of 276.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide
PubChem CID67060621
Molecular FormulaC14H17FN4O
Molecular Weight276.32 g/mol
Exact Mass276.14
IUPAC Name(2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@]1(c2ccc(F)cc2C#N)CCNC1
InChIInChI=1S/C14H17FN4O/c1-9(17)13(20)19-14(4-5-18-8-14)12-3-2-11(15)6-10(12)7-16/h2-3,6,9,18H,4-5,8,17H2,1H3,(H,19,20)/t9-,14+/m0/s1
InChIKeySDTOPIAFUFWDDN-LKFCYVNXSA-N
XLogP0.35
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide (CID 67060621) is (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide is C[C@H](N)C(=O)N[C@]1(c2ccc(F)cc2C#N)CCNC1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide?
The InChIKey is SDTOPIAFUFWDDN-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-9(17)13(20)19-14(4-5-18-8-14)12-3-2-11(15)6-10(12)7-16/h2-3,6,9,18H,4-5,8,17H2,1H3,(H,19,20)/t9-,14+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide?
(2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide has a molecular weight of 276.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 67060621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).