ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate

C24H28N6O3 — CID 148911090

IUPACethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)ncc1C
InChIInChI=1S/C24H28N6O3/c1-5-33-22(31)10-16-9-18(16)17-11-20(25-12-15(17)4)24(32)28-21-8-6-7-19(27-21)23-29-26-13-30(23)14(2)3/h6-8,11-14,16,18H,5,9-10H2,1-4H3,(H,27,28,32)
InChIKeyPIQIWWGLVGYODS-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.93
Rot. Bonds8

About ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate

ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate (PubChem CID 148911090) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate
PubChem CID148911090
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Nameethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1CC1c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)ncc1C
InChIInChI=1S/C24H28N6O3/c1-5-33-22(31)10-16-9-18(16)17-11-20(25-12-15(17)4)24(32)28-21-8-6-7-19(27-21)23-29-26-13-30(23)14(2)3/h6-8,11-14,16,18H,5,9-10H2,1-4H3,(H,27,28,32)
InChIKeyPIQIWWGLVGYODS-UHFFFAOYSA-N
XLogP3.93
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate (CID 148911090) is ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate is CCOC(=O)CC1CC1c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)ncc1C.
What is the InChIKey of ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate?
The InChIKey is PIQIWWGLVGYODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-5-33-22(31)10-16-9-18(16)17-11-20(25-12-15(17)4)24(32)28-21-8-6-7-19(27-21)23-29-26-13-30(23)14(2)3/h6-8,11-14,16,18H,5,9-10H2,1-4H3,(H,27,28,32).
What are the key properties of ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate?
ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate has a molecular weight of 448.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate is sourced from PubChem (CID 148911090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).