N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide

C27H30N6O3 — CID 59589556

IUPACN-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
SMILESCON(C)C(=O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C27H30N6O3/c1-31(35-2)26(34)21-8-5-7-20(19-21)24-9-6-10-25-29-27(30-33(24)25)28-22-11-13-23(14-12-22)36-18-17-32-15-3-4-16-32/h5-14,19H,3-4,15-18H2,1-2H3,(H,28,30)
InChIKeyAJUNFHRPTJBZEH-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.25
Rot. Bonds9

About N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide

N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide (PubChem CID 59589556) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
PubChem CID59589556
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
SMILESCON(C)C(=O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C27H30N6O3/c1-31(35-2)26(34)21-8-5-7-20(19-21)24-9-6-10-25-29-27(30-33(24)25)28-22-11-13-23(14-12-22)36-18-17-32-15-3-4-16-32/h5-14,19H,3-4,15-18H2,1-2H3,(H,28,30)
InChIKeyAJUNFHRPTJBZEH-UHFFFAOYSA-N
XLogP4.25
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone
CID 158772855
[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid
CID 143787996
5-(3-aminophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589844
N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide
CID 59589807
5-[3-(cyclopropylmethylamino)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589822
5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589990
5-[3-(oxolan-2-ylmethoxy)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589653
5-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70832632
2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid
CID 59589906
5-(1-propylpyrazol-4-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589769
4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44624635
5-[1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazol-4-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70832643

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
The IUPAC name of N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide (CID 59589556) is N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide.
What is the SMILES notation for N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
The canonical SMILES for N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide is CON(C)C(=O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.
What is the InChIKey of N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
The InChIKey is AJUNFHRPTJBZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-31(35-2)26(34)21-8-5-7-20(19-21)24-9-6-10-25-29-27(30-33(24)25)28-22-11-13-23(14-12-22)36-18-17-32-15-3-4-16-32/h5-14,19H,3-4,15-18H2,1-2H3,(H,28,30).
What are the key properties of N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide?
N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide has a molecular weight of 486.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide is sourced from PubChem (CID 59589556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).