(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide

C22H25FN6O2 — CID 11720810

IUPAC(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-9-8-17(23)12-28)15-5-3-14(4-6-15)16-7-10-29-18(11-16)25-13-26-29/h3-7,10-11,13,17,19-20H,8-9,12,24H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyGTENKJZJCCEDRT-IHPCNDPISA-N
MW424.48 g/mol
LogP1.47
Rot. Bonds5

About (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide (PubChem CID 11720810) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide
PubChem CID11720810
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-9-8-17(23)12-28)15-5-3-14(4-6-15)16-7-10-29-18(11-16)25-13-26-29/h3-7,10-11,13,17,19-20H,8-9,12,24H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyGTENKJZJCCEDRT-IHPCNDPISA-N
XLogP1.47
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide?
The IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide (CID 11720810) is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide.
What is the SMILES notation for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide?
The canonical SMILES for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide is CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide?
The InChIKey is GTENKJZJCCEDRT-IHPCNDPISA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-9-8-17(23)12-28)15-5-3-14(4-6-15)16-7-10-29-18(11-16)25-13-26-29/h3-7,10-11,13,17,19-20H,8-9,12,24H2,1-2H3/t17-,19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide?
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide has a molecular weight of 424.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide is sourced from PubChem (CID 11720810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).