(3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide

C33H32N8O3 — CID 71013617

IUPAC(3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccoc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncccn3)cc2)C1
InChIInChI=1S/C33H32N8O3/c42-30(41-18-26-15-27(41)17-40(26)25-5-2-21(3-6-25)32-34-10-1-11-35-32)19-39-12-8-22(16-39)33(43)36-24-4-7-29-28(14-24)31(38-37-29)23-9-13-44-20-23/h1-7,9-11,13-14,20,22,26-27H,8,12,15-19H2,(H,36,43)(H,37,38)/t22-,26+,27+/m1/s1
InChIKeyXFFMWHUNMMGMLC-ICTDUYRTSA-N
MW588.67 g/mol
LogP4.03
Rot. Bonds7

About (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 71013617) has the molecular formula C33H32N8O3 and a molecular weight of 588.67 g/mol. Its IUPAC name is (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID71013617
Molecular FormulaC33H32N8O3
Molecular Weight588.67 g/mol
Exact Mass588.26
IUPAC Name(3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccoc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncccn3)cc2)C1
InChIInChI=1S/C33H32N8O3/c42-30(41-18-26-15-27(41)17-40(26)25-5-2-21(3-6-25)32-34-10-1-11-35-32)19-39-12-8-22(16-39)33(43)36-24-4-7-29-28(14-24)31(38-37-29)23-9-13-44-20-23/h1-7,9-11,13-14,20,22,26-27H,8,12,15-19H2,(H,36,43)(H,37,38)/t22-,26+,27+/m1/s1
InChIKeyXFFMWHUNMMGMLC-ICTDUYRTSA-N
XLogP4.03
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide (CID 71013617) is (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc2[nH]nc(-c3ccoc3)c2c1)[C@@H]1CCN(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(-c3ncccn3)cc2)C1.
What is the InChIKey of (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is XFFMWHUNMMGMLC-ICTDUYRTSA-N. The full InChI is InChI=1S/C33H32N8O3/c42-30(41-18-26-15-27(41)17-40(26)25-5-2-21(3-6-25)32-34-10-1-11-35-32)19-39-12-8-22(16-39)33(43)36-24-4-7-29-28(14-24)31(38-37-29)23-9-13-44-20-23/h1-7,9-11,13-14,20,22,26-27H,8,12,15-19H2,(H,36,43)(H,37,38)/t22-,26+,27+/m1/s1.
What are the key properties of (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide?
(3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 588.67 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(furan-3-yl)-1H-indazol-5-yl]-1-[2-oxo-2-[(1S,4S)-5-(4-pyrimidin-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71013617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).