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

C16H17BrN6OS — CID 122515137

IUPACN-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESO=C(Nc1ccsc1Br)c1ccc2cnc(N3CCCNCC3)nn12
InChIInChI=1S/C16H17BrN6OS/c17-14-12(4-9-25-14)20-15(24)13-3-2-11-10-19-16(21-23(11)13)22-7-1-5-18-6-8-22/h2-4,9-10,18H,1,5-8H2,(H,20,24)
InChIKeyMYVDUVMZCSAJHV-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.61
Rot. Bonds3

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

N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122515137) has the molecular formula C16H17BrN6OS and a molecular weight of 421.32 g/mol. Its IUPAC name is N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122515137
Molecular FormulaC16H17BrN6OS
Molecular Weight421.32 g/mol
Exact Mass420.04
IUPAC NameN-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESO=C(Nc1ccsc1Br)c1ccc2cnc(N3CCCNCC3)nn12
InChIInChI=1S/C16H17BrN6OS/c17-14-12(4-9-25-14)20-15(24)13-3-2-11-10-19-16(21-23(11)13)22-7-1-5-18-6-8-22/h2-4,9-10,18H,1,5-8H2,(H,20,24)
InChIKeyMYVDUVMZCSAJHV-UHFFFAOYSA-N
XLogP2.61
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1-fluoropropan-2-one
CID 145153385
2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515367
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
N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262242
N-(3-bromo-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262275
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263612
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262278
N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515102
N-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262217
1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane
CID 116976383
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859

Frequently Asked Questions

What is the IUPAC name of N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122515137) is N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is O=C(Nc1ccsc1Br)c1ccc2cnc(N3CCCNCC3)nn12.
What is the InChIKey of N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is MYVDUVMZCSAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6OS/c17-14-12(4-9-25-14)20-15(24)13-3-2-11-10-19-16(21-23(11)13)22-7-1-5-18-6-8-22/h2-4,9-10,18H,1,5-8H2,(H,20,24).
What are the key properties of N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122515137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).