2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide

C19H18BrF2N5OS — CID 122536376

IUPAC2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide
SMILESN[C@@H]1[C@H](Nc2cnc3scc(C(=O)Nc4ccccc4Br)c3n2)CCCC1(F)F
InChIInChI=1S/C19H18BrF2N5OS/c20-11-4-1-2-5-12(11)26-17(28)10-9-29-18-15(10)27-14(8-24-18)25-13-6-3-7-19(21,22)16(13)23/h1-2,4-5,8-9,13,16H,3,6-7,23H2,(H,25,27)(H,26,28)/t13-,16-/m1/s1
InChIKeyBVDVTQCJTCSEGJ-CZUORRHYSA-N
MW482.35 g/mol
LogP4.63
Rot. Bonds4

About 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide (PubChem CID 122536376) has the molecular formula C19H18BrF2N5OS and a molecular weight of 482.35 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide
PubChem CID122536376
Molecular FormulaC19H18BrF2N5OS
Molecular Weight482.35 g/mol
Exact Mass481.04
IUPAC Name2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide
SMILESN[C@@H]1[C@H](Nc2cnc3scc(C(=O)Nc4ccccc4Br)c3n2)CCCC1(F)F
InChIInChI=1S/C19H18BrF2N5OS/c20-11-4-1-2-5-12(11)26-17(28)10-9-29-18-15(10)27-14(8-24-18)25-13-6-3-7-19(21,22)16(13)23/h1-2,4-5,8-9,13,16H,3,6-7,23H2,(H,25,27)(H,26,28)/t13-,16-/m1/s1
InChIKeyBVDVTQCJTCSEGJ-CZUORRHYSA-N
XLogP4.63
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanophenyl)thieno[2,3-b]pyrazine-7-carboxamide
CID 122536357
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
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541862
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515383
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262231
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-bromo-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541837
N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 140844620
N-(3-chloro-1-methylpyrazol-4-yl)-2-(methylamino)thieno[2,3-b]pyrazine-7-carboxamide
CID 145153454
2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263347
2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 140844654
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262268
N-(2-bromophenyl)quinoline-8-carboxamide
CID 60651885

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide (CID 122536376) is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide is N[C@@H]1[C@H](Nc2cnc3scc(C(=O)Nc4ccccc4Br)c3n2)CCCC1(F)F.
What is the InChIKey of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BVDVTQCJTCSEGJ-CZUORRHYSA-N. The full InChI is InChI=1S/C19H18BrF2N5OS/c20-11-4-1-2-5-12(11)26-17(28)10-9-29-18-15(10)27-14(8-24-18)25-13-6-3-7-19(21,22)16(13)23/h1-2,4-5,8-9,13,16H,3,6-7,23H2,(H,25,27)(H,26,28)/t13-,16-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide?
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide has a molecular weight of 482.35 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122536376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).