N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H27N7O3 — CID 137049450

IUPACN-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCc1c(C(=O)N2C3CCC2CC(N(C)C(=O)c2ccccc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C26H27N7O3/c1-16-21(15-27-33(16)26-28-23(34)22-9-6-12-31(22)29-26)25(36)32-18-10-11-19(32)14-20(13-18)30(2)24(35)17-7-4-3-5-8-17/h3-9,12,15,18-20H,10-11,13-14H2,1-2H3,(H,28,29,34)
InChIKeyGIRYJMHDTLZSGL-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.42
Rot. Bonds4

About N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 137049450) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID137049450
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC NameN-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCc1c(C(=O)N2C3CCC2CC(N(C)C(=O)c2ccccc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C26H27N7O3/c1-16-21(15-27-33(16)26-28-23(34)22-9-6-12-31(22)29-26)25(36)32-18-10-11-19(32)14-20(13-18)30(2)24(35)17-7-4-3-5-8-17/h3-9,12,15,18-20H,10-11,13-14H2,1-2H3,(H,28,29,34)
InChIKeyGIRYJMHDTLZSGL-UHFFFAOYSA-N
XLogP2.42
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 66720004
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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 137049450) is N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is Cc1c(C(=O)N2C3CCC2CC(N(C)C(=O)c2ccccc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is GIRYJMHDTLZSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-16-21(15-27-33(16)26-28-23(34)22-9-6-12-31(22)29-26)25(36)32-18-10-11-19(32)14-20(13-18)30(2)24(35)17-7-4-3-5-8-17/h3-9,12,15,18-20H,10-11,13-14H2,1-2H3,(H,28,29,34).
What are the key properties of N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 485.55 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 137049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).