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

C17H19BrN8O — CID 122541820

IUPACN-(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
SMILESCn1cc(NC(=O)c2ccc3cnc(N4C[C@H]5CC[C@@H]4CN5)nn23)c(Br)n1
InChIInChI=1S/C17H19BrN8O/c1-24-9-13(15(18)22-24)21-16(27)14-5-4-12-7-20-17(23-26(12)14)25-8-10-2-3-11(25)6-19-10/h4-5,7,9-11,19H,2-3,6,8H2,1H3,(H,21,27)/t10-,11-/m1/s1
InChIKeyYHIJYLCWPNVIBP-GHMZBOCLSA-N
MW431.30 g/mol
LogP1.42
Rot. Bonds3

About 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

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 (PubChem CID 122541820) has the molecular formula C17H19BrN8O and a molecular weight of 431.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID122541820
Molecular FormulaC17H19BrN8O
Molecular Weight431.30 g/mol
Exact Mass430.09
IUPAC NameN-(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
SMILESCn1cc(NC(=O)c2ccc3cnc(N4C[C@H]5CC[C@@H]4CN5)nn23)c(Br)n1
InChIInChI=1S/C17H19BrN8O/c1-24-9-13(15(18)22-24)21-16(27)14-5-4-12-7-20-17(23-26(12)14)25-8-10-2-3-11(25)6-19-10/h4-5,7,9-11,19H,2-3,6,8H2,1H3,(H,21,27)/t10-,11-/m1/s1
InChIKeyYHIJYLCWPNVIBP-GHMZBOCLSA-N
XLogP1.42
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263702
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-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263736
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263665
N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
CID 145153286
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263714
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-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262286
2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile
CID 134277938
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516642
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-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(NC(=O)c2ccc3cnc(N4C[C@H]5CC[C@@H]4CN5)nn23)c(Br)n1.
What is the InChIKey of 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?
The InChIKey is YHIJYLCWPNVIBP-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19BrN8O/c1-24-9-13(15(18)22-24)21-16(27)14-5-4-12-7-20-17(23-26(12)14)25-8-10-2-3-11(25)6-19-10/h4-5,7,9-11,19H,2-3,6,8H2,1H3,(H,21,27)/t10-,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122541820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).