2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid

C33H28F2N6O6 — CID 135221612

IUPAC2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12
InChIInChI=1S/C33H28F2N6O6/c1-17(42)23-14-39(16-29(44)45)26-11-18(9-10-21(23)26)20-6-4-7-24(30(20)35)37-33(47)27-12-19(34)13-40(27)28(43)15-41-25-8-3-2-5-22(25)31(38-41)32(36)46/h2-11,14,19,27H,12-13,15-16H2,1H3,(H2,36,46)(H,37,47)(H,44,45)/t19-,27+/m1/s1
InChIKeyLDCHGTSTARCBHM-WINIVTDRSA-N
MW642.62 g/mol
LogP3.76
Rot. Bonds9

About 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid

2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid (PubChem CID 135221612) has the molecular formula C33H28F2N6O6 and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid
PubChem CID135221612
Molecular FormulaC33H28F2N6O6
Molecular Weight642.62 g/mol
Exact Mass642.20
IUPAC Name2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid
SMILESCC(=O)c1cn(CC(=O)O)c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12
InChIInChI=1S/C33H28F2N6O6/c1-17(42)23-14-39(16-29(44)45)26-11-18(9-10-21(23)26)20-6-4-7-24(30(20)35)37-33(47)27-12-19(34)13-40(27)28(43)15-41-25-8-3-2-5-22(25)31(38-41)32(36)46/h2-11,14,19,27H,12-13,15-16H2,1H3,(H2,36,46)(H,37,47)(H,44,45)/t19-,27+/m1/s1
InChIKeyLDCHGTSTARCBHM-WINIVTDRSA-N
XLogP3.76
TPSA169.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.62
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid (CID 135221612) is 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid is CC(=O)c1cn(CC(=O)O)c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12.
What is the InChIKey of 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid?
The InChIKey is LDCHGTSTARCBHM-WINIVTDRSA-N. The full InChI is InChI=1S/C33H28F2N6O6/c1-17(42)23-14-39(16-29(44)45)26-11-18(9-10-21(23)26)20-6-4-7-24(30(20)35)37-33(47)27-12-19(34)13-40(27)28(43)15-41-25-8-3-2-5-22(25)31(38-41)32(36)46/h2-11,14,19,27H,12-13,15-16H2,1H3,(H2,36,46)(H,37,47)(H,44,45)/t19-,27+/m1/s1.
What are the key properties of 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid?
2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid has a molecular weight of 642.62 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetic acid is sourced from PubChem (CID 135221612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).