(4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one

C22H21F3N8O2 — CID 126649296

IUPAC(4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
SMILESNc1cc(Cc2cnn(Cc3cc([C@@H]4CC(=O)NC4CO)cc(C(F)(F)F)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C22H21F3N8O2/c23-22(24,25)15-3-11(1-13(4-15)16-6-19(35)28-17(16)10-34)8-33-9-12(7-27-33)2-14-5-18(26)29-21-20(14)30-32-31-21/h1,3-5,7,9,16-17,34H,2,6,8,10H2,(H,28,35)(H3,26,29,30,31,32)/t16-,17?/m0/s1
InChIKeyNKWFYLMSEYCLAB-BHWOMJMDSA-N
MW486.46 g/mol
LogP1.75
Rot. Bonds6

About (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one

(4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 126649296) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID126649296
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
SMILESNc1cc(Cc2cnn(Cc3cc([C@@H]4CC(=O)NC4CO)cc(C(F)(F)F)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C22H21F3N8O2/c23-22(24,25)15-3-11(1-13(4-15)16-6-19(35)28-17(16)10-34)8-33-9-12(7-27-33)2-14-5-18(26)29-21-20(14)30-32-31-21/h1,3-5,7,9,16-17,34H,2,6,8,10H2,(H,28,35)(H3,26,29,30,31,32)/t16-,17?/m0/s1
InChIKeyNKWFYLMSEYCLAB-BHWOMJMDSA-N
XLogP1.75
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one (CID 126649296) is (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one is Nc1cc(Cc2cnn(Cc3cc([C@@H]4CC(=O)NC4CO)cc(C(F)(F)F)c3)c2)c2n[nH]nc2n1.
What is the InChIKey of (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is NKWFYLMSEYCLAB-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c23-22(24,25)15-3-11(1-13(4-15)16-6-19(35)28-17(16)10-34)8-33-9-12(7-27-33)2-14-5-18(26)29-21-20(14)30-32-31-21/h1,3-5,7,9,16-17,34H,2,6,8,10H2,(H,28,35)(H3,26,29,30,31,32)/t16-,17?/m0/s1.
What are the key properties of (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
(4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 486.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 126649296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).