(3R)-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-propylpyrrolidine-3-carboxamide

C38H40F2N8O3 — CID 71046970

IUPAC(3R)-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-propylpyrrolidine-3-carboxamide
SMILESCCC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4nnc(NCC)o4)cc3F)CC2)C1
InChIInChI=1S/C38H40F2N8O3/c1-3-15-38(36(50)42-28-10-12-32-30(21-28)34(44-43-32)25-5-8-27(39)9-6-25)16-19-47(23-38)22-33(49)48-17-13-24(14-18-48)29-11-7-26(20-31(29)40)35-45-46-37(51-35)41-4-2/h5-13,20-21H,3-4,14-19,22-23H2,1-2H3,(H,41,46)(H,42,50)(H,43,44)/t38-/m1/s1
InChIKeySIGCDRAZVLTANX-KXQOOQHDSA-N
MW694.79 g/mol
LogP6.74
Rot. Bonds11

About (3R)-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-propylpyrrolidine-3-carboxamide

(3R)-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-propylpyrrolidine-3-carboxamide (PubChem CID 71046970) has the molecular formula C38H40F2N8O3 and a molecular weight of 694.79 g/mol. Its IUPAC name is (3R)-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-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-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-propylpyrrolidine-3-carboxamide
PubChem CID71046970
Molecular FormulaC38H40F2N8O3
Molecular Weight694.79 g/mol
Exact Mass694.32
IUPAC Name(3R)-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-propylpyrrolidine-3-carboxamide
SMILESCCC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4nnc(NCC)o4)cc3F)CC2)C1
InChIInChI=1S/C38H40F2N8O3/c1-3-15-38(36(50)42-28-10-12-32-30(21-28)34(44-43-32)25-5-8-27(39)9-6-25)16-19-47(23-38)22-33(49)48-17-13-24(14-18-48)29-11-7-26(20-31(29)40)35-45-46-37(51-35)41-4-2/h5-13,20-21H,3-4,14-19,22-23H2,1-2H3,(H,41,46)(H,42,50)(H,43,44)/t38-/m1/s1
InChIKeySIGCDRAZVLTANX-KXQOOQHDSA-N
XLogP6.74
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-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-propylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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-propylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-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-propylpyrrolidine-3-carboxamide (CID 71046970) is (3R)-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-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-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-propylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-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-propylpyrrolidine-3-carboxamide is CCC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4nnc(NCC)o4)cc3F)CC2)C1.
What is the InChIKey of (3R)-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-propylpyrrolidine-3-carboxamide?
The InChIKey is SIGCDRAZVLTANX-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H40F2N8O3/c1-3-15-38(36(50)42-28-10-12-32-30(21-28)34(44-43-32)25-5-8-27(39)9-6-25)16-19-47(23-38)22-33(49)48-17-13-24(14-18-48)29-11-7-26(20-31(29)40)35-45-46-37(51-35)41-4-2/h5-13,20-21H,3-4,14-19,22-23H2,1-2H3,(H,41,46)(H,42,50)(H,43,44)/t38-/m1/s1.
What are the key properties of (3R)-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-propylpyrrolidine-3-carboxamide?
(3R)-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-propylpyrrolidine-3-carboxamide has a molecular weight of 694.79 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 71046970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).