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

C22H27N7O — CID 164573030

IUPACcyclopropyl-[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
SMILESCC(C)n1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnn3c2)cn1
InChIInChI=1S/C22H27N7O/c1-14(2)27-10-17(8-24-27)16-7-20-21(23-13-25-28(20)9-16)26-11-18-5-6-19(12-26)29(18)22(30)15-3-4-15/h7-10,13-15,18-19H,3-6,11-12H2,1-2H3
InChIKeyXMEJOKCGGXUNQU-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.76
Rot. Bonds4

About 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

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 (PubChem CID 164573030) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopropyl-[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
PubChem CID164573030
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Namecyclopropyl-[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
SMILESCC(C)n1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnn3c2)cn1
InChIInChI=1S/C22H27N7O/c1-14(2)27-10-17(8-24-27)16-7-20-21(23-13-25-28(20)9-16)26-11-18-5-6-19(12-26)29(18)22(30)15-3-4-15/h7-10,13-15,18-19H,3-6,11-12H2,1-2H3
InChIKeyXMEJOKCGGXUNQU-UHFFFAOYSA-N
XLogP2.76
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
[(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
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
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
N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 145015037
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
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
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
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-(4-cyanophenyl)-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696891
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnn3c2)cn1.
What is the InChIKey of 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?
The InChIKey is XMEJOKCGGXUNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-14(2)27-10-17(8-24-27)16-7-20-21(23-13-25-28(20)9-16)26-11-18-5-6-19(12-26)29(18)22(30)15-3-4-15/h7-10,13-15,18-19H,3-6,11-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 405.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164573030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).