1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

C28H28FN9O4 — CID 126654044

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCn1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(N)=O)c4cc(-c5ccnnc5)ccc43)C2=O)n1
InChIInChI=1S/C28H28FN9O4/c1-35-8-6-24(34-35)37-9-5-21(28(37)42)33-27(41)23-11-18(29)13-38(23)25(39)15-36-14-20(26(30)40)19-10-16(2-3-22(19)36)17-4-7-31-32-12-17/h2-4,6-8,10,12,14,18,21,23H,5,9,11,13,15H2,1H3,(H2,30,40)(H,33,41)/t18-,21?,23+/m1/s1
InChIKeyBVHVGBBMQOGJQW-VJEWXZQSSA-N
MW573.59 g/mol
LogP0.79
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (PubChem CID 126654044) has the molecular formula C28H28FN9O4 and a molecular weight of 573.59 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
PubChem CID126654044
Molecular FormulaC28H28FN9O4
Molecular Weight573.59 g/mol
Exact Mass573.22
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCn1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(N)=O)c4cc(-c5ccnnc5)ccc43)C2=O)n1
InChIInChI=1S/C28H28FN9O4/c1-35-8-6-24(34-35)37-9-5-21(28(37)42)33-27(41)23-11-18(29)13-38(23)25(39)15-36-14-20(26(30)40)19-10-16(2-3-22(19)36)17-4-7-31-32-12-17/h2-4,6-8,10,12,14,18,21,23H,5,9,11,13,15H2,1H3,(H2,30,40)(H,33,41)/t18-,21?,23+/m1/s1
InChIKeyBVHVGBBMQOGJQW-VJEWXZQSSA-N
XLogP0.79
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (CID 126654044) is 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is Cn1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(N)=O)c4cc(-c5ccnnc5)ccc43)C2=O)n1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The InChIKey is BVHVGBBMQOGJQW-VJEWXZQSSA-N. The full InChI is InChI=1S/C28H28FN9O4/c1-35-8-6-24(34-35)37-9-5-21(28(37)42)33-27(41)23-11-18(29)13-38(23)25(39)15-36-14-20(26(30)40)19-10-16(2-3-22(19)36)17-4-7-31-32-12-17/h2-4,6-8,10,12,14,18,21,23H,5,9,11,13,15H2,1H3,(H2,30,40)(H,33,41)/t18-,21?,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is sourced from PubChem (CID 126654044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).