(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide

C25H27FN4O3 — CID 163408981

IUPAC(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIInChI=1S/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/t17-,22-/m1/s1
InChIKeyFLUJAHQWJJQENP-VGOFRKELSA-N
MW450.51 g/mol
LogP3.96
Rot. Bonds5

About (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide

(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 163408981) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID163408981
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIInChI=1S/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/t17-,22-/m1/s1
InChIKeyFLUJAHQWJJQENP-VGOFRKELSA-N
XLogP3.96
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide (CID 163408981) is (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1.
What is the InChIKey of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is FLUJAHQWJJQENP-VGOFRKELSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-33-18-9-7-16(8-10-18)25(11-2-3-12-25)24(32)30-15-17(26)13-22(30)23(31)28-20-5-4-6-21-19(20)14-27-29-21/h4-10,14,17,22H,2-3,11-13,15H2,1H3,(H,27,29)(H,28,31)/t17-,22-/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163408981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).