(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide

C25H27FN4O4 — CID 142504141

IUPAC(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCOC2)cc1
InChIInChI=1S/C25H27FN4O4/c1-33-18-8-6-16(7-9-18)25(10-3-11-34-15-25)24(32)30-14-17(26)12-22(30)23(31)28-20-4-2-5-21-19(20)13-27-29-21/h2,4-9,13,17,22H,3,10-12,14-15H2,1H3,(H,27,29)(H,28,31)/t17-,22-,25?/m1/s1
InChIKeyUGBFUMUBNBDSER-IOWLBFKRSA-N
MW466.51 g/mol
LogP3.20
Rot. Bonds5

About (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide

(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 142504141) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID142504141
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCOC2)cc1
InChIInChI=1S/C25H27FN4O4/c1-33-18-8-6-16(7-9-18)25(10-3-11-34-15-25)24(32)30-14-17(26)12-22(30)23(31)28-20-4-2-5-21-19(20)13-27-29-21/h2,4-9,13,17,22H,3,10-12,14-15H2,1H3,(H,27,29)(H,28,31)/t17-,22-,25?/m1/s1
InChIKeyUGBFUMUBNBDSER-IOWLBFKRSA-N
XLogP3.20
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide (CID 142504141) is (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCOC2)cc1.
What is the InChIKey of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is UGBFUMUBNBDSER-IOWLBFKRSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-33-18-8-6-16(7-9-18)25(10-3-11-34-15-25)24(32)30-14-17(26)12-22(30)23(31)28-20-4-2-5-21-19(20)13-27-29-21/h2,4-9,13,17,22H,3,10-12,14-15H2,1H3,(H,27,29)(H,28,31)/t17-,22-,25?/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-N-(1H-indazol-4-yl)-1-[3-(4-methoxyphenyl)oxane-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142504141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).