1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C28H24F3N7O3 — CID 118323736

IUPAC1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCc3c(F)ccc(F)c32)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H24F3N7O3/c29-16-10-23(28(41)35-21-5-2-17-19(30)3-4-20(31)25(17)21)37(12-16)24(39)13-38-22-6-1-14(15-7-8-33-34-11-15)9-18(22)26(36-38)27(32)40/h1,3-4,6-9,11,16,21,23H,2,5,10,12-13H2,(H2,32,40)(H,35,41)/t16-,21?,23+/m1/s1
InChIKeyNCARUIHAVGZELZ-WRCFPPIZSA-N
MW563.54 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323736) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323736
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCc3c(F)ccc(F)c32)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H24F3N7O3/c29-16-10-23(28(41)35-21-5-2-17-19(30)3-4-20(31)25(17)21)37(12-16)24(39)13-38-22-6-1-14(15-7-8-33-34-11-15)9-18(22)26(36-38)27(32)40/h1,3-4,6-9,11,16,21,23H,2,5,10,12-13H2,(H2,32,40)(H,35,41)/t16-,21?,23+/m1/s1
InChIKeyNCARUIHAVGZELZ-WRCFPPIZSA-N
XLogP2.61
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323736) is 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-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-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCc3c(F)ccc(F)c32)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is NCARUIHAVGZELZ-WRCFPPIZSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c29-16-10-23(28(41)35-21-5-2-17-19(30)3-4-20(31)25(17)21)37(12-16)24(39)13-38-22-6-1-14(15-7-8-33-34-11-15)9-18(22)26(36-38)27(32)40/h1,3-4,6-9,11,16,21,23H,2,5,10,12-13H2,(H2,32,40)(H,35,41)/t16-,21?,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 563.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).