2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

C19H19BrF3N5O3S2 — CID 134263389

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCCC[C@H]1Nc1cnc2scc(C(=O)Nc3cscc3Br)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18BrN5OS2.C2HF3O2/c18-10-7-25-8-13(10)22-16(24)9-6-26-17-15(9)23-14(5-20-17)21-12-4-2-1-3-11(12)19;3-2(4,5)1(6)7/h5-8,11-12H,1-4,19H2,(H,21,23)(H,22,24);(H,6,7)/t11-,12+;/m0./s1
InChIKeyGVCILKLDPWJHIT-ZVWHLABXSA-N
MW566.43 g/mol
LogP5.08
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263389) has the molecular formula C19H19BrF3N5O3S2 and a molecular weight of 566.43 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263389
Molecular FormulaC19H19BrF3N5O3S2
Molecular Weight566.43 g/mol
Exact Mass565.01
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCCC[C@H]1Nc1cnc2scc(C(=O)Nc3cscc3Br)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18BrN5OS2.C2HF3O2/c18-10-7-25-8-13(10)22-16(24)9-6-26-17-15(9)23-14(5-20-17)21-12-4-2-1-3-11(12)19;3-2(4,5)1(6)7/h5-8,11-12H,1-4,19H2,(H,21,23)(H,22,24);(H,6,7)/t11-,12+;/m0./s1
InChIKeyGVCILKLDPWJHIT-ZVWHLABXSA-N
XLogP5.08
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.43
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide
CID 122536376
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanophenyl)thieno[2,3-b]pyrazine-7-carboxamide
CID 122536357
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263069
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]thieno[2,3-b]pyrazine-7-carboxamide
CID 122196172
2-[(3R)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263375
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134262641
2-[[(1S,2S)-2-aminocyclohexyl]amino]thieno[3,2-d]pyrimidine-7-carboxylic acid
CID 142770313
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542279
5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134262608
cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine
CID 93453964
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263755

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263389) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid is N[C@H]1CCCC[C@H]1Nc1cnc2scc(C(=O)Nc3cscc3Br)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GVCILKLDPWJHIT-ZVWHLABXSA-N. The full InChI is InChI=1S/C17H18BrN5OS2.C2HF3O2/c18-10-7-25-8-13(10)22-16(24)9-6-26-17-15(9)23-14(5-20-17)21-12-4-2-1-3-11(12)19;3-2(4,5)1(6)7/h5-8,11-12H,1-4,19H2,(H,21,23)(H,22,24);(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).