N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide

C28H29N5O3 — CID 59589770

IUPACN-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide
SMILESCC(C(=O)Nc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1
InChIInChI=1S/C28H29N5O3/c1-19(32-13-2-3-14-32)28(34)29-22-10-7-20(8-11-22)17-26-30-27-6-4-5-23(33(27)31-26)21-9-12-24-25(18-21)36-16-15-35-24/h4-12,18-19H,2-3,13-17H2,1H3,(H,29,34)
InChIKeyJRMMFBVNFPHUBL-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.18
Rot. Bonds6

About N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide

N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide (PubChem CID 59589770) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide
PubChem CID59589770
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide
SMILESCC(C(=O)Nc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1
InChIInChI=1S/C28H29N5O3/c1-19(32-13-2-3-14-32)28(34)29-22-10-7-20(8-11-22)17-26-30-27-6-4-5-23(33(27)31-26)21-9-12-24-25(18-21)36-16-15-35-24/h4-12,18-19H,2-3,13-17H2,1H3,(H,29,34)
InChIKeyJRMMFBVNFPHUBL-UHFFFAOYSA-N
XLogP4.18
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4904109
N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555957
cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217160
benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217161
(3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217162
(2S)-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide
CID 135217174
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217192
CID 135217195
CID 135217195
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2-difluoro-2-phenyl-acetamide
CID 135217201
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-acetamide
CID 135217202

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide (CID 59589770) is N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide is CC(C(=O)Nc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1.
What is the InChIKey of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide?
The InChIKey is JRMMFBVNFPHUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19(32-13-2-3-14-32)28(34)29-22-10-7-20(8-11-22)17-26-30-27-6-4-5-23(33(27)31-26)21-9-12-24-25(18-21)36-16-15-35-24/h4-12,18-19H,2-3,13-17H2,1H3,(H,29,34).
What are the key properties of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide?
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide has a molecular weight of 483.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 59589770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).