(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C31H30F2N6O2 — CID 71013620

IUPAC(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(F)c2)C1
InChIInChI=1S/C31H30F2N6O2/c32-21-6-4-19(5-7-21)30-27-13-23(8-9-28(27)35-36-30)34-31(41)20-10-11-37(15-20)18-29(40)39-17-25-14-26(39)16-38(25)24-3-1-2-22(33)12-24/h1-9,12-13,20,25-26H,10-11,14-18H2,(H,34,41)(H,35,36)/t20-,25+,26+/m1/s1
InChIKeyYDJOXFMISVCXLH-BQQUOAEZSA-N
MW556.62 g/mol
LogP4.26
Rot. Bonds6

About (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 71013620) has the molecular formula C31H30F2N6O2 and a molecular weight of 556.62 g/mol. Its IUPAC name is (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID71013620
Molecular FormulaC31H30F2N6O2
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(F)c2)C1
InChIInChI=1S/C31H30F2N6O2/c32-21-6-4-19(5-7-21)30-27-13-23(8-9-28(27)35-36-30)34-31(41)20-10-11-37(15-20)18-29(40)39-17-25-14-26(39)16-38(25)24-3-1-2-22(33)12-24/h1-9,12-13,20,25-26H,10-11,14-18H2,(H,34,41)(H,35,36)/t20-,25+,26+/m1/s1
InChIKeyYDJOXFMISVCXLH-BQQUOAEZSA-N
XLogP4.26
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-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)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 71013620) is (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is O=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(F)c2)C1.
What is the InChIKey of (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is YDJOXFMISVCXLH-BQQUOAEZSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c32-21-6-4-19(5-7-21)30-27-13-23(8-9-28(27)35-36-30)34-31(41)20-10-11-37(15-20)18-29(40)39-17-25-14-26(39)16-38(25)24-3-1-2-22(33)12-24/h1-9,12-13,20,25-26H,10-11,14-18H2,(H,34,41)(H,35,36)/t20-,25+,26+/m1/s1.
What are the key properties of (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71013620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).