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

C17H19BrF2N8O — CID 122541837

IUPAC2-[[(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
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nn23)c(Br)n1
InChIInChI=1S/C17H19BrF2N8O/c1-27-8-11(14(18)25-27)23-15(29)12-5-4-9-7-22-16(26-28(9)12)24-10-3-2-6-17(19,20)13(10)21/h4-5,7-8,10,13H,2-3,6,21H2,1H3,(H,23,29)(H,24,26)/t10-,13-/m1/s1
InChIKeyAWPFBQFOVUDWNE-ZWNOBZJWSA-N
MW469.29 g/mol
LogP2.40
Rot. Bonds4

About 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

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 (PubChem CID 122541837) has the molecular formula C17H19BrF2N8O and a molecular weight of 469.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID122541837
Molecular FormulaC17H19BrF2N8O
Molecular Weight469.29 g/mol
Exact Mass468.08
IUPAC Name2-[[(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
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nn23)c(Br)n1
InChIInChI=1S/C17H19BrF2N8O/c1-27-8-11(14(18)25-27)23-15(29)12-5-4-9-7-22-16(26-28(9)12)24-10-3-2-6-17(19,20)13(10)21/h4-5,7-8,10,13H,2-3,6,21H2,1H3,(H,23,29)(H,24,26)/t10-,13-/m1/s1
InChIKeyAWPFBQFOVUDWNE-ZWNOBZJWSA-N
XLogP2.40
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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,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,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-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262615
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,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
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
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
N-(3-bromo-1-methylpyrazol-4-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541820
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-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263755
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122540794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nn23)c(Br)n1.
What is the InChIKey of 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?
The InChIKey is AWPFBQFOVUDWNE-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H19BrF2N8O/c1-27-8-11(14(18)25-27)23-15(29)12-5-4-9-7-22-16(26-28(9)12)24-10-3-2-6-17(19,20)13(10)21/h4-5,7-8,10,13H,2-3,6,21H2,1H3,(H,23,29)(H,24,26)/t10-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122541837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).