[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C20H22FN7O — CID 164573066

IUPAC[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@H]4C[C@H]4F)ncnn3c2)cn1
InChIInChI=1S/C20H22FN7O/c1-25-7-13(6-23-25)12-4-18-19(22-11-24-27(18)8-12)26-9-14-2-3-15(10-26)28(14)20(29)16-5-17(16)21/h4,6-8,11,14-17H,2-3,5,9-10H2,1H3/t14?,15?,16-,17+/m0/s1
InChIKeyLASPCOZKXNBETL-SJJHQCBESA-N
MW395.44 g/mol
LogP1.67
Rot. Bonds3

About [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164573066) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164573066
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@H]4C[C@H]4F)ncnn3c2)cn1
InChIInChI=1S/C20H22FN7O/c1-25-7-13(6-23-25)12-4-18-19(22-11-24-27(18)8-12)26-9-14-2-3-15(10-26)28(14)20(29)16-5-17(16)21/h4,6-8,11,14-17H,2-3,5,9-10H2,1H3/t14?,15?,16-,17+/m0/s1
InChIKeyLASPCOZKXNBETL-SJJHQCBESA-N
XLogP1.67
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

4-[8-(3-methylcyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 174261492
cyclopropyl-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573030
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;hydrochloride
CID 164572757
3-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclobutane-1-carbonitrile
CID 164572970
(2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164572629
2-(4-chlorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
CID 118698075
N-[(1S)-1-(4-fluorophenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696853
N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696919
cyclopropyl-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573050
3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698067
4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 158274496
(1S)-1-(4-methylphenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]ethanamine
CID 118696793

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164573066) is [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@H]4C[C@H]4F)ncnn3c2)cn1.
What is the InChIKey of [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is LASPCOZKXNBETL-SJJHQCBESA-N. The full InChI is InChI=1S/C20H22FN7O/c1-25-7-13(6-23-25)12-4-18-19(22-11-24-27(18)8-12)26-9-14-2-3-15(10-26)28(14)20(29)16-5-17(16)21/h4,6-8,11,14-17H,2-3,5,9-10H2,1H3/t14?,15?,16-,17+/m0/s1.
What are the key properties of [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 395.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164573066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).