(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

C21H24N4O3 — CID 51925753

IUPAC(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)ccc1OC(C)C
InChIInChI=1S/C21H24N4O3/c1-14(2)28-17-10-9-15(13-18(17)27-3)21(26)24-12-6-7-16(24)20-23-22-19-8-4-5-11-25(19)20/h4-5,8-11,13-14,16H,6-7,12H2,1-3H3/t16-/m1/s1
InChIKeyJUDKQHBSPLVLJV-MRXNPFEDSA-N
MW380.45 g/mol
LogP3.50
Rot. Bonds5

About (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 51925753) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID51925753
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)ccc1OC(C)C
InChIInChI=1S/C21H24N4O3/c1-14(2)28-17-10-9-15(13-18(17)27-3)21(26)24-12-6-7-16(24)20-23-22-19-8-4-5-11-25(19)20/h4-5,8-11,13-14,16H,6-7,12H2,1-3H3/t16-/m1/s1
InChIKeyJUDKQHBSPLVLJV-MRXNPFEDSA-N
XLogP3.50
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
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CID 46472400
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 26004078
(2,5-dimethylthiophen-3-yl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 51648513
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
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(3-ethoxy-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31742735
[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38717695
(2,4-difluorophenyl)-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 46528446
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
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CID 102539451

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (CID 51925753) is (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)ccc1OC(C)C.
What is the InChIKey of (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JUDKQHBSPLVLJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14(2)28-17-10-9-15(13-18(17)27-3)21(26)24-12-6-7-16(24)20-23-22-19-8-4-5-11-25(19)20/h4-5,8-11,13-14,16H,6-7,12H2,1-3H3/t16-/m1/s1.
What are the key properties of (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 380.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51925753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).