(2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C31H31ClF2N4O4 — CID 118322396

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC4CCC3C4)cc12
InChIInChI=1S/C31H31ClF2N4O4/c1-17(39)24-15-36(26-8-6-19(10-23(24)26)31(42)37-13-18-5-7-22(37)9-18)16-28(40)38-14-21(33)11-27(38)30(41)35-12-20-3-2-4-25(32)29(20)34/h2-4,6,8,10,15,18,21-22,27H,5,7,9,11-14,16H2,1H3,(H,35,41)/t18?,21-,22?,27+/m1/s1
InChIKeyBUZVABHADZFMQR-CKHARNSGSA-N
MW597.06 g/mol
LogP4.52
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322396) has the molecular formula C31H31ClF2N4O4 and a molecular weight of 597.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322396
Molecular FormulaC31H31ClF2N4O4
Molecular Weight597.06 g/mol
Exact Mass596.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC4CCC3C4)cc12
InChIInChI=1S/C31H31ClF2N4O4/c1-17(39)24-15-36(26-8-6-19(10-23(24)26)31(42)37-13-18-5-7-22(37)9-18)16-28(40)38-14-21(33)11-27(38)30(41)35-12-20-3-2-4-25(32)29(20)34/h2-4,6,8,10,15,18,21-22,27H,5,7,9,11-14,16H2,1H3,(H,35,41)/t18?,21-,22?,27+/m1/s1
InChIKeyBUZVABHADZFMQR-CKHARNSGSA-N
XLogP4.52
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.06
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322396) is (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC4CCC3C4)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BUZVABHADZFMQR-CKHARNSGSA-N. The full InChI is InChI=1S/C31H31ClF2N4O4/c1-17(39)24-15-36(26-8-6-19(10-23(24)26)31(42)37-13-18-5-7-22(37)9-18)16-28(40)38-14-21(33)11-27(38)30(41)35-12-20-3-2-4-25(32)29(20)34/h2-4,6,8,10,15,18,21-22,27H,5,7,9,11-14,16H2,1H3,(H,35,41)/t18?,21-,22?,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.06 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).