4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide

C42H38Cl2N14O4 — CID 90889421

IUPAC4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)nc(N3CCC(CC(=O)Nc4ccc(Cl)c(C(=O)Nc5nc(-c6ccccn6)nc(N6CCCC6)n5)c4)C3)n2)c(Cl)c1
InChIInChI=1S/C42H38Cl2N14O4/c1-24(59)47-27-10-12-28(31(44)22-27)37(61)53-39-50-36(33-9-3-5-16-46-33)52-42(56-39)58-19-14-25(23-58)20-34(60)48-26-11-13-30(43)29(21-26)38(62)54-40-49-35(32-8-2-4-15-45-32)51-41(55-40)57-17-6-7-18-57/h2-5,8-13,15-16,21-22,25H,6-7,14,17-20,23H2,1H3,(H,47,59)(H,48,60)(H,49,51,54,55,62)(H,50,52,53,56,61)
InChIKeyJLDRJQODVGQGTR-UHFFFAOYSA-N
MW873.77 g/mol
LogP6.41
Rot. Bonds12

About 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide

4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide (PubChem CID 90889421) has the molecular formula C42H38Cl2N14O4 and a molecular weight of 873.77 g/mol. Its IUPAC name is 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide
PubChem CID90889421
Molecular FormulaC42H38Cl2N14O4
Molecular Weight873.77 g/mol
Exact Mass872.26
IUPAC Name4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)nc(N3CCC(CC(=O)Nc4ccc(Cl)c(C(=O)Nc5nc(-c6ccccn6)nc(N6CCCC6)n5)c4)C3)n2)c(Cl)c1
InChIInChI=1S/C42H38Cl2N14O4/c1-24(59)47-27-10-12-28(31(44)22-27)37(61)53-39-50-36(33-9-3-5-16-46-33)52-42(56-39)58-19-14-25(23-58)20-34(60)48-26-11-13-30(43)29(21-26)38(62)54-40-49-35(32-8-2-4-15-45-32)51-41(55-40)57-17-6-7-18-57/h2-5,8-13,15-16,21-22,25H,6-7,14,17-20,23H2,1H3,(H,47,59)(H,48,60)(H,49,51,54,55,62)(H,50,52,53,56,61)
InChIKeyJLDRJQODVGQGTR-UHFFFAOYSA-N
XLogP6.41
TPSA226.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.77
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide?
The IUPAC name of 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide (CID 90889421) is 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide?
The canonical SMILES for 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)nc(N3CCC(CC(=O)Nc4ccc(Cl)c(C(=O)Nc5nc(-c6ccccn6)nc(N6CCCC6)n5)c4)C3)n2)c(Cl)c1.
What is the InChIKey of 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide?
The InChIKey is JLDRJQODVGQGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl2N14O4/c1-24(59)47-27-10-12-28(31(44)22-27)37(61)53-39-50-36(33-9-3-5-16-46-33)52-42(56-39)58-19-14-25(23-58)20-34(60)48-26-11-13-30(43)29(21-26)38(62)54-40-49-35(32-8-2-4-15-45-32)51-41(55-40)57-17-6-7-18-57/h2-5,8-13,15-16,21-22,25H,6-7,14,17-20,23H2,1H3,(H,47,59)(H,48,60)(H,49,51,54,55,62)(H,50,52,53,56,61).
What are the key properties of 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide?
4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide has a molecular weight of 873.77 g/mol, XLogP of 6.41, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-chloro-N-[4-[3-[2-[4-chloro-3-[(4-pyridin-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)carbamoyl]anilino]-2-oxoethyl]pyrrolidin-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]benzamide is sourced from PubChem (CID 90889421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).