(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide

C30H33FN8O3 — CID 118323600

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H33FN8O3/c1-19(40)26-17-38(27-6-5-20(10-25(26)27)21-7-8-32-33-12-21)18-29(41)39-14-22(31)11-28(39)30(42)35-23-4-3-9-37(15-23)24-13-34-36(2)16-24/h5-8,10,12-13,16-17,22-23,28H,3-4,9,11,14-15,18H2,1-2H3,(H,35,42)/t22-,23?,28+/m1/s1
InChIKeyPTTPIJSBFUGWMI-XFILVABKSA-N
MW572.65 g/mol
LogP2.76
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 118323600) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID118323600
Molecular FormulaC30H33FN8O3
Molecular Weight572.65 g/mol
Exact Mass572.27
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H33FN8O3/c1-19(40)26-17-38(27-6-5-20(10-25(26)27)21-7-8-32-33-12-21)18-29(41)39-14-22(31)11-28(39)30(42)35-23-4-3-9-37(15-23)24-13-34-36(2)16-24/h5-8,10,12-13,16-17,22-23,28H,3-4,9,11,14-15,18H2,1-2H3,(H,35,42)/t22-,23?,28+/m1/s1
InChIKeyPTTPIJSBFUGWMI-XFILVABKSA-N
XLogP2.76
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide (CID 118323600) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3cnn(C)c3)C2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is PTTPIJSBFUGWMI-XFILVABKSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-19(40)26-17-38(27-6-5-20(10-25(26)27)21-7-8-32-33-12-21)18-29(41)39-14-22(31)11-28(39)30(42)35-23-4-3-9-37(15-23)24-13-34-36(2)16-24/h5-8,10,12-13,16-17,22-23,28H,3-4,9,11,14-15,18H2,1-2H3,(H,35,42)/t22-,23?,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).