1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C31H26F2N6O4 — CID 135221639

IUPAC1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1c[nH]c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12
InChIInChI=1S/C31H26F2N6O4/c1-16(40)22-13-35-24-11-17(9-10-20(22)24)19-6-4-7-23(28(19)33)36-31(43)26-12-18(32)14-38(26)27(41)15-39-25-8-3-2-5-21(25)29(37-39)30(34)42/h2-11,13,18,26,35H,12,14-15H2,1H3,(H2,34,42)(H,36,43)/t18-,26+/m1/s1
InChIKeyHBLMJOQLSZIAKM-DWXRJYCRSA-N
MW584.58 g/mol
LogP4.20
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221639) has the molecular formula C31H26F2N6O4 and a molecular weight of 584.58 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221639
Molecular FormulaC31H26F2N6O4
Molecular Weight584.58 g/mol
Exact Mass584.20
IUPAC Name1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1c[nH]c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12
InChIInChI=1S/C31H26F2N6O4/c1-16(40)22-13-35-24-11-17(9-10-20(22)24)19-6-4-7-23(28(19)33)36-31(43)26-12-18(32)14-38(26)27(41)15-39-25-8-3-2-5-21(25)29(37-39)30(34)42/h2-11,13,18,26,35H,12,14-15H2,1H3,(H2,34,42)(H,36,43)/t18-,26+/m1/s1
InChIKeyHBLMJOQLSZIAKM-DWXRJYCRSA-N
XLogP4.20
TPSA143.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221639) is 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CC(=O)c1c[nH]c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is HBLMJOQLSZIAKM-DWXRJYCRSA-N. The full InChI is InChI=1S/C31H26F2N6O4/c1-16(40)22-13-35-24-11-17(9-10-20(22)24)19-6-4-7-23(28(19)33)36-31(43)26-12-18(32)14-38(26)27(41)15-39-25-8-3-2-5-21(25)29(37-39)30(34)42/h2-11,13,18,26,35H,12,14-15H2,1H3,(H2,34,42)(H,36,43)/t18-,26+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 584.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(3-acetyl-1H-indol-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).