1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C29H27FN8O3 — CID 118323761

IUPAC1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2c1C
InChIInChI=1S/C29H27FN8O3/c1-15-16(2)34-23-5-4-20(11-21(15)23)35-29(41)25-10-19(30)13-37(25)26(39)14-38-24-6-3-17(18-7-8-32-33-12-18)9-22(24)27(36-38)28(31)40/h3-9,11-12,19,25,34H,10,13-14H2,1-2H3,(H2,31,40)(H,35,41)/t19-,25+/m1/s1
InChIKeyAHIRCKLADIZSOW-CLOONOSVSA-N
MW554.59 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323761) has the molecular formula C29H27FN8O3 and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323761
Molecular FormulaC29H27FN8O3
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2c1C
InChIInChI=1S/C29H27FN8O3/c1-15-16(2)34-23-5-4-20(11-21(15)23)35-29(41)25-10-19(30)13-37(25)26(39)14-38-24-6-3-17(18-7-8-32-33-12-18)9-22(24)27(36-38)28(31)40/h3-9,11-12,19,25,34H,10,13-14H2,1-2H3,(H2,31,40)(H,35,41)/t19-,25+/m1/s1
InChIKeyAHIRCKLADIZSOW-CLOONOSVSA-N
XLogP3.27
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323761) is 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1[nH]c2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2c1C.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is AHIRCKLADIZSOW-CLOONOSVSA-N. The full InChI is InChI=1S/C29H27FN8O3/c1-15-16(2)34-23-5-4-20(11-21(15)23)35-29(41)25-10-19(30)13-37(25)26(39)14-38-24-6-3-17(18-7-8-32-33-12-18)9-22(24)27(36-38)28(31)40/h3-9,11-12,19,25,34H,10,13-14H2,1-2H3,(H2,31,40)(H,35,41)/t19-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(2,3-dimethyl-1H-indol-5-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).