1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide

C36H36F2N8O3 — CID 70844859

IUPAC1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide
SMILESCCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CCC(C)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1
InChIInChI=1S/C36H36F2N8O3/c1-3-39-35-44-43-33(49-35)24-6-10-27(29(38)18-24)22-12-15-46(16-13-22)31(47)20-45-17-14-36(2,21-45)34(48)40-26-9-11-30-28(19-26)32(42-41-30)23-4-7-25(37)8-5-23/h4-12,18-19H,3,13-17,20-21H2,1-2H3,(H,39,44)(H,40,48)(H,41,42)
InChIKeyYEKQYIKZTNZQMH-UHFFFAOYSA-N
MW666.73 g/mol
LogP5.96
Rot. Bonds9

About 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide

1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide (PubChem CID 70844859) has the molecular formula C36H36F2N8O3 and a molecular weight of 666.73 g/mol. Its IUPAC name is 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide
PubChem CID70844859
Molecular FormulaC36H36F2N8O3
Molecular Weight666.73 g/mol
Exact Mass666.29
IUPAC Name1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide
SMILESCCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CCC(C)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1
InChIInChI=1S/C36H36F2N8O3/c1-3-39-35-44-43-33(49-35)24-6-10-27(29(38)18-24)22-12-15-46(16-13-22)31(47)20-45-17-14-36(2,21-45)34(48)40-26-9-11-30-28(19-26)32(42-41-30)23-4-7-25(37)8-5-23/h4-12,18-19H,3,13-17,20-21H2,1-2H3,(H,39,44)(H,40,48)(H,41,42)
InChIKeyYEKQYIKZTNZQMH-UHFFFAOYSA-N
XLogP5.96
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide (CID 70844859) is 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide is CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CCC(C)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1.
What is the InChIKey of 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide?
The InChIKey is YEKQYIKZTNZQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N8O3/c1-3-39-35-44-43-33(49-35)24-6-10-27(29(38)18-24)22-12-15-46(16-13-22)31(47)20-45-17-14-36(2,21-45)34(48)40-26-9-11-30-28(19-26)32(42-41-30)23-4-7-25(37)8-5-23/h4-12,18-19H,3,13-17,20-21H2,1-2H3,(H,39,44)(H,40,48)(H,41,42).
What are the key properties of 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide?
1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide has a molecular weight of 666.73 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 70844859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).