N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one

C26H37BrF3N5O2 — CID 145153401

IUPACN-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one
SMILESCC.CC(C)=O.CF.CNc1ncc2ccc(C(=O)Nc3ccccc3Br)n2n1.FC1(F)CCCCC1
InChIInChI=1S/C14H12BrN5O.C6H10F2.C3H6O.C2H6.CH3F/c1-16-14-17-8-9-6-7-12(20(9)19-14)13(21)18-11-5-3-2-4-10(11)15;7-6(8)4-2-1-3-5-6;1-3(2)4;2*1-2/h2-8H,1H3,(H,16,19)(H,18,21);1-5H2;1-2H3;1-2H3;1H3
InChIKeyFAGLITCXEZHYFW-UHFFFAOYSA-N
MW588.51 g/mol
LogP7.58
Rot. Bonds3

About N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one

N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one (PubChem CID 145153401) has the molecular formula C26H37BrF3N5O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one
PubChem CID145153401
Molecular FormulaC26H37BrF3N5O2
Molecular Weight588.51 g/mol
Exact Mass587.21
IUPAC NameN-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one
SMILESCC.CC(C)=O.CF.CNc1ncc2ccc(C(=O)Nc3ccccc3Br)n2n1.FC1(F)CCCCC1
InChIInChI=1S/C14H12BrN5O.C6H10F2.C3H6O.C2H6.CH3F/c1-16-14-17-8-9-6-7-12(20(9)19-14)13(21)18-11-5-3-2-4-10(11)15;7-6(8)4-2-1-3-5-6;1-3(2)4;2*1-2/h2-8H,1H3,(H,16,19)(H,18,21);1-5H2;1-2H3;1-2H3;1H3
InChIKeyFAGLITCXEZHYFW-UHFFFAOYSA-N
XLogP7.58
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(methylamino)phenyl]-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 169117953
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-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
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
N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane
CID 145153372
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
N-(2-bromophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141111
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263672
N-(2-cyanophenyl)-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 146274100
N-(2-bromophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266961
N-(2-bromophenyl)-5-chloro-2-(methylamino)pyridine-4-carboxamide
CID 114921871

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one?
The IUPAC name of N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one (CID 145153401) is N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one.
What is the SMILES notation for N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one?
The canonical SMILES for N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one is CC.CC(C)=O.CF.CNc1ncc2ccc(C(=O)Nc3ccccc3Br)n2n1.FC1(F)CCCCC1.
What is the InChIKey of N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one?
The InChIKey is FAGLITCXEZHYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O.C6H10F2.C3H6O.C2H6.CH3F/c1-16-14-17-8-9-6-7-12(20(9)19-14)13(21)18-11-5-3-2-4-10(11)15;7-6(8)4-2-1-3-5-6;1-3(2)4;2*1-2/h2-8H,1H3,(H,16,19)(H,18,21);1-5H2;1-2H3;1-2H3;1H3.
What are the key properties of N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one?
N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one has a molecular weight of 588.51 g/mol, XLogP of 7.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(methylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1,1-difluorocyclohexane;ethane;fluoromethane;propan-2-one is sourced from PubChem (CID 145153401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).