(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide

C26H24ClF2N3O3 — CID 118323671

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C1CCCc2c1c1ccccc1n2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H24ClF2N3O3/c27-18-7-3-5-15(25(18)29)12-30-26(35)21-11-16(28)13-32(21)23(34)14-31-19-8-2-1-6-17(19)24-20(31)9-4-10-22(24)33/h1-3,5-8,16,21H,4,9-14H2,(H,30,35)/t16-,21+/m1/s1
InChIKeyUPBJFVVPDRRMTN-IERDGZPVSA-N
MW499.95 g/mol
LogP4.21
Rot. Bonds5

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 118323671) has the molecular formula C26H24ClF2N3O3 and a molecular weight of 499.95 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID118323671
Molecular FormulaC26H24ClF2N3O3
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C1CCCc2c1c1ccccc1n2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H24ClF2N3O3/c27-18-7-3-5-15(25(18)29)12-30-26(35)21-11-16(28)13-32(21)23(34)14-31-19-8-2-1-6-17(19)24-20(31)9-4-10-22(24)33/h1-3,5-8,16,21H,4,9-14H2,(H,30,35)/t16-,21+/m1/s1
InChIKeyUPBJFVVPDRRMTN-IERDGZPVSA-N
XLogP4.21
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide (CID 118323671) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide is O=C1CCCc2c1c1ccccc1n2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UPBJFVVPDRRMTN-IERDGZPVSA-N. The full InChI is InChI=1S/C26H24ClF2N3O3/c27-18-7-3-5-15(25(18)29)12-30-26(35)21-11-16(28)13-32(21)23(34)14-31-19-8-2-1-6-17(19)24-20(31)9-4-10-22(24)33/h1-3,5-8,16,21H,4,9-14H2,(H,30,35)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 499.95 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).