2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C17H17BrF2N6OS — CID 122541862

IUPAC2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESN[C@@H]1[C@H](Nc2ncc3ccc(C(=O)Nc4ccsc4Br)n3n2)CCCC1(F)F
InChIInChI=1S/C17H17BrF2N6OS/c18-14-11(5-7-28-14)23-15(27)12-4-3-9-8-22-16(25-26(9)12)24-10-2-1-6-17(19,20)13(10)21/h3-5,7-8,10,13H,1-2,6,21H2,(H,23,27)(H,24,25)/t10-,13-/m1/s1
InChIKeyMIUWRUYSXVRPFV-ZWNOBZJWSA-N
MW471.33 g/mol
LogP3.73
Rot. Bonds4

About 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122541862) has the molecular formula C17H17BrF2N6OS and a molecular weight of 471.33 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122541862
Molecular FormulaC17H17BrF2N6OS
Molecular Weight471.33 g/mol
Exact Mass470.03
IUPAC Name2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESN[C@@H]1[C@H](Nc2ncc3ccc(C(=O)Nc4ccsc4Br)n3n2)CCCC1(F)F
InChIInChI=1S/C17H17BrF2N6OS/c18-14-11(5-7-28-14)23-15(27)12-4-3-9-8-22-16(25-26(9)12)24-10-2-1-6-17(19,20)13(10)21/h3-5,7-8,10,13H,1-2,6,21H2,(H,23,27)(H,24,25)/t10-,13-/m1/s1
InChIKeyMIUWRUYSXVRPFV-ZWNOBZJWSA-N
XLogP3.73
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

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Related Compounds

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
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,2S)-2-aminocyclohexyl]amino]-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541763
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-[4-(difluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515383
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-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515137
2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196168
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
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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(2-hydroxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262603
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262615

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 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) is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is N[C@@H]1[C@H](Nc2ncc3ccc(C(=O)Nc4ccsc4Br)n3n2)CCCC1(F)F.
What is the InChIKey of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is MIUWRUYSXVRPFV-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H17BrF2N6OS/c18-14-11(5-7-28-14)23-15(27)12-4-3-9-8-22-16(25-26(9)12)24-10-2-1-6-17(19,20)13(10)21/h3-5,7-8,10,13H,1-2,6,21H2,(H,23,27)(H,24,25)/t10-,13-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 471.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122541862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).