5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide

C19H19F3N6O3S — CID 126664750

IUPAC5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C19H19F3N6O3S/c20-19(21,22)10-1-2-12-9(5-10)6-13(26-12)16-17(18(24)29)25-7-15(28-16)27-14-8-32(30,31)4-3-11(14)23/h1-2,5-7,11,14,26H,3-4,8,23H2,(H2,24,29)(H,27,28)/t11-,14+/m0/s1
InChIKeyJJJPCUDJDDDAJP-SMDDNHRTSA-N
MW468.46 g/mol
LogP1.67
Rot. Bonds4

About 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide (PubChem CID 126664750) has the molecular formula C19H19F3N6O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide
PubChem CID126664750
Molecular FormulaC19H19F3N6O3S
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC Name5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C19H19F3N6O3S/c20-19(21,22)10-1-2-12-9(5-10)6-13(26-12)16-17(18(24)29)25-7-15(28-16)27-14-8-32(30,31)4-3-11(14)23/h1-2,5-7,11,14,26H,3-4,8,23H2,(H2,24,29)(H,27,28)/t11-,14+/m0/s1
InChIKeyJJJPCUDJDDDAJP-SMDDNHRTSA-N
XLogP1.67
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-{2-[(4-{Ethyl[3-(ethylamino)pyridin-2-yl]amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}propane-2-sulfonamide
CID 462970
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
CID 454732
N-{2-[(4-{Ethyl[3-(ethylamino)pyridin-2-yl]amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}ethanesulfonamide
CID 462969
5-{[(2s)-2-Aminopropyl]amino}-3-(1h-Indol-2-Yl)pyrazine-2-Carboxamide
CID 118368188
15-Methyl-4-(methylsulfonylmethyl)-8-pyridin-2-yl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 78425807
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide
CID 102532139
8-(3,5-Difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863284
1-((5-(Trifluoromethylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
CID 454731
2-(2,4-difluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 24783299
3-(1-ethylsulfonylpiperidin-4-yl)-5-[6-(propylamino)pyridin-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 44530451
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide
CID 102532140
(5-fluoro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid
CID 44264054

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide (CID 126664750) is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2cc(C(F)(F)F)ccc2[nH]1.
What is the InChIKey of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide?
The InChIKey is JJJPCUDJDDDAJP-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H19F3N6O3S/c20-19(21,22)10-1-2-12-9(5-10)6-13(26-12)16-17(18(24)29)25-7-15(28-16)27-14-8-32(30,31)4-3-11(14)23/h1-2,5-7,11,14,26H,3-4,8,23H2,(H2,24,29)(H,27,28)/t11-,14+/m0/s1.
What are the key properties of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide?
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[5-(trifluoromethyl)-1H-indol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 126664750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).