(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid

C25H28F4N6O4 — CID 11628195

IUPAC(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27FN6O2.C2HF3O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29;3-2(4,5)1(6)7/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3;(H,6,7)/t18-,20-,21-;/m0./s1
InChIKeyFHNSJPBSQRUIHY-PSLBYKFTSA-N
MW552.53 g/mol
LogP2.41
Rot. Bonds5

About (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid (PubChem CID 11628195) has the molecular formula C25H28F4N6O4 and a molecular weight of 552.53 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid
PubChem CID11628195
Molecular FormulaC25H28F4N6O4
Molecular Weight552.53 g/mol
Exact Mass552.21
IUPAC Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27FN6O2.C2HF3O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29;3-2(4,5)1(6)7/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3;(H,6,7)/t18-,20-,21-;/m0./s1
InChIKeyFHNSJPBSQRUIHY-PSLBYKFTSA-N
XLogP2.41
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid 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-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid (CID 11628195) is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid is Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FHNSJPBSQRUIHY-PSLBYKFTSA-N. The full InChI is InChI=1S/C23H27FN6O2.C2HF3O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29;3-2(4,5)1(6)7/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3;(H,6,7)/t18-,20-,21-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-2-[4-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11628195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).