5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O6S — CID 131734338

IUPAC5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)nc(Nc2cc(N[C@H]3CS(=O)(=O)CC[C@H]3N)cnc2C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O4S.C2HF3O2/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19;3-2(4,5)1(6)7/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24);(H,6,7)/t13-,15+;/m1./s1
InChIKeyXQWCCKZTGRUBOG-PBCQUBLHSA-N
MW534.52 g/mol
LogP1.20
Rot. Bonds6

About 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131734338) has the molecular formula C20H25F3N6O6S and a molecular weight of 534.52 g/mol. Its IUPAC name is 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131734338
Molecular FormulaC20H25F3N6O6S
Molecular Weight534.52 g/mol
Exact Mass534.15
IUPAC Name5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)nc(Nc2cc(N[C@H]3CS(=O)(=O)CC[C@H]3N)cnc2C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O4S.C2HF3O2/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19;3-2(4,5)1(6)7/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24);(H,6,7)/t13-,15+;/m1./s1
InChIKeyXQWCCKZTGRUBOG-PBCQUBLHSA-N
XLogP1.20
TPSA199.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71547584
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71548006
rel-5-{[(3S,4S)-4-amino-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]amino}-3-[(4-methoxy-6-methylpyridin-2-yl)amino]pyridine-2-carboxamide TFA salt
CID 131734339
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-4-propan-2-yloxy-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71547583
5-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71548005
5-[(4-Amino-1,1-dioxothian-3-yl)amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 78107409
5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 86272164
5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 89488663
5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 89488664
5-[[(3S,4S)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 90354211
[2-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]-2-carbamoyl-3-pyridinyl]amino]-6-methyl-4-pyridinyl] formate
CID 90354640
5-[(1-Amino-4-methyl-1-oxopentan-2-yl)amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 90460582

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 131734338) is 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)nc(Nc2cc(N[C@H]3CS(=O)(=O)CC[C@H]3N)cnc2C(N)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQWCCKZTGRUBOG-PBCQUBLHSA-N. The full InChI is InChI=1S/C18H24N6O4S.C2HF3O2/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19;3-2(4,5)1(6)7/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24);(H,6,7)/t13-,15+;/m1./s1.
What are the key properties of 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.52 g/mol, XLogP of 1.20, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131734338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).