2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide

C24H27F3N6O2 — CID 118084873

IUPAC2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCc1cc2c(N3CC4CCC(C3)O4)nc(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C24H27F3N6O2/c1-13-7-18-21(32-11-14-5-6-15(12-32)35-14)30-20(31-33(18)10-13)16-9-28-19(8-17(16)24(25,26)27)29-22(34)23(2,3)4/h7-10,14-15H,5-6,11-12H2,1-4H3,(H,28,29,34)
InChIKeyQKQZPGQVCXMZEY-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.47
Rot. Bonds3

About 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide

2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 118084873) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID118084873
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCc1cc2c(N3CC4CCC(C3)O4)nc(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C24H27F3N6O2/c1-13-7-18-21(32-11-14-5-6-15(12-32)35-14)30-20(31-33(18)10-13)16-9-28-19(8-17(16)24(25,26)27)29-22(34)23(2,3)4/h7-10,14-15H,5-6,11-12H2,1-4H3,(H,28,29,34)
InChIKeyQKQZPGQVCXMZEY-UHFFFAOYSA-N
XLogP4.47
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide (CID 118084873) is 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide is Cc1cc2c(N3CC4CCC(C3)O4)nc(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1.
What is the InChIKey of 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is QKQZPGQVCXMZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-13-7-18-21(32-11-14-5-6-15(12-32)35-14)30-20(31-33(18)10-13)16-9-28-19(8-17(16)24(25,26)27)29-22(34)23(2,3)4/h7-10,14-15H,5-6,11-12H2,1-4H3,(H,28,29,34).
What are the key properties of 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide?
2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 488.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[6-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 118084873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).