(3R)-3-ethyl-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]pyrrolidine-3-carboxamide

C37H38F2N8O3 — CID 70920008

IUPAC(3R)-3-ethyl-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]pyrrolidine-3-carboxamide
SMILESCCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](CC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1
InChIInChI=1S/C37H38F2N8O3/c1-3-37(35(49)41-27-10-12-31-29(20-27)33(43-42-31)24-5-8-26(38)9-6-24)15-18-46(22-37)21-32(48)47-16-13-23(14-17-47)28-11-7-25(19-30(28)39)34-44-45-36(50-34)40-4-2/h5-13,19-20H,3-4,14-18,21-22H2,1-2H3,(H,40,45)(H,41,49)(H,42,43)/t37-/m1/s1
InChIKeyGBRRHUSBRJWAGY-DIPNUNPCSA-N
MW680.76 g/mol
LogP6.35
Rot. Bonds10

About (3R)-3-ethyl-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]pyrrolidine-3-carboxamide

(3R)-3-ethyl-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]pyrrolidine-3-carboxamide (PubChem CID 70920008) has the molecular formula C37H38F2N8O3 and a molecular weight of 680.76 g/mol. Its IUPAC name is (3R)-3-ethyl-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]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-ethyl-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]pyrrolidine-3-carboxamide
PubChem CID70920008
Molecular FormulaC37H38F2N8O3
Molecular Weight680.76 g/mol
Exact Mass680.30
IUPAC Name(3R)-3-ethyl-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]pyrrolidine-3-carboxamide
SMILESCCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](CC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1
InChIInChI=1S/C37H38F2N8O3/c1-3-37(35(49)41-27-10-12-31-29(20-27)33(43-42-31)24-5-8-26(38)9-6-24)15-18-46(22-37)21-32(48)47-16-13-23(14-17-47)28-11-7-25(19-30(28)39)34-44-45-36(50-34)40-4-2/h5-13,19-20H,3-4,14-18,21-22H2,1-2H3,(H,40,45)(H,41,49)(H,42,43)/t37-/m1/s1
InChIKeyGBRRHUSBRJWAGY-DIPNUNPCSA-N
XLogP6.35
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-ethyl-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]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-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]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-3-ethyl-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]pyrrolidine-3-carboxamide (CID 70920008) is (3R)-3-ethyl-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]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-3-ethyl-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]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-3-ethyl-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]pyrrolidine-3-carboxamide is CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](CC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1.
What is the InChIKey of (3R)-3-ethyl-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]pyrrolidine-3-carboxamide?
The InChIKey is GBRRHUSBRJWAGY-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H38F2N8O3/c1-3-37(35(49)41-27-10-12-31-29(20-27)33(43-42-31)24-5-8-26(38)9-6-24)15-18-46(22-37)21-32(48)47-16-13-23(14-17-47)28-11-7-25(19-30(28)39)34-44-45-36(50-34)40-4-2/h5-13,19-20H,3-4,14-18,21-22H2,1-2H3,(H,40,45)(H,41,49)(H,42,43)/t37-/m1/s1.
What are the key properties of (3R)-3-ethyl-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]pyrrolidine-3-carboxamide?
(3R)-3-ethyl-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]pyrrolidine-3-carboxamide has a molecular weight of 680.76 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-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]pyrrolidine-3-carboxamide is sourced from PubChem (CID 70920008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).