N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide

C23H23BrCl2N4O2 — CID 87857737

IUPACN-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2c(Cl)cncc2Cl)c(N2CCCC2)c1NC1=C(Br)C(=O)C1(C)C
InChIInChI=1S/C23H23BrCl2N4O2/c1-12-6-7-15(28-22(32)16-13(25)10-27-11-14(16)26)19(30-8-4-5-9-30)18(12)29-20-17(24)21(31)23(20,2)3/h6-7,10-11,29H,4-5,8-9H2,1-3H3,(H,28,32)
InChIKeyYVWUOZYIWKGINQ-UHFFFAOYSA-N
MW538.27 g/mol
LogP6.18
Rot. Bonds5

About N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide

N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 87857737) has the molecular formula C23H23BrCl2N4O2 and a molecular weight of 538.27 g/mol. Its IUPAC name is N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID87857737
Molecular FormulaC23H23BrCl2N4O2
Molecular Weight538.27 g/mol
Exact Mass536.04
IUPAC NameN-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2c(Cl)cncc2Cl)c(N2CCCC2)c1NC1=C(Br)C(=O)C1(C)C
InChIInChI=1S/C23H23BrCl2N4O2/c1-12-6-7-15(28-22(32)16-13(25)10-27-11-14(16)26)19(30-8-4-5-9-30)18(12)29-20-17(24)21(31)23(20,2)3/h6-7,10-11,29H,4-5,8-9H2,1-3H3,(H,28,32)
InChIKeyYVWUOZYIWKGINQ-UHFFFAOYSA-N
XLogP6.18
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.27
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide (CID 87857737) is N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide is Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)c(N2CCCC2)c1NC1=C(Br)C(=O)C1(C)C.
What is the InChIKey of N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is YVWUOZYIWKGINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrCl2N4O2/c1-12-6-7-15(28-22(32)16-13(25)10-27-11-14(16)26)19(30-8-4-5-9-30)18(12)29-20-17(24)21(31)23(20,2)3/h6-7,10-11,29H,4-5,8-9H2,1-3H3,(H,28,32).
What are the key properties of N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide?
N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 538.27 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 87857737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).