2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide

C28H31Cl2N5O2 — CID 142734300

IUPAC2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
SMILESCN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C28H31Cl2N5O2/c1-33(28(37)19-35(18-27(31)36)23-10-11-24(29)25(30)15-23)26(17-34-13-2-3-14-34)21-8-6-20(7-9-21)22-5-4-12-32-16-22/h4-12,15-16,26H,2-3,13-14,17-19H2,1H3,(H2,31,36)
InChIKeyCJHABLFNSSNHSS-UHFFFAOYSA-N
MW540.50 g/mol
LogP4.64
Rot. Bonds10

About 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide

2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide (PubChem CID 142734300) has the molecular formula C28H31Cl2N5O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
PubChem CID142734300
Molecular FormulaC28H31Cl2N5O2
Molecular Weight540.50 g/mol
Exact Mass539.19
IUPAC Name2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
SMILESCN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C28H31Cl2N5O2/c1-33(28(37)19-35(18-27(31)36)23-10-11-24(29)25(30)15-23)26(17-34-13-2-3-14-34)21-8-6-20(7-9-21)22-5-4-12-32-16-22/h4-12,15-16,26H,2-3,13-14,17-19H2,1H3,(H2,31,36)
InChIKeyCJHABLFNSSNHSS-UHFFFAOYSA-N
XLogP4.64
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?
The IUPAC name of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide (CID 142734300) is 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide is CN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?
The InChIKey is CJHABLFNSSNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O2/c1-33(28(37)19-35(18-27(31)36)23-10-11-24(29)25(30)15-23)26(17-34-13-2-3-14-34)21-8-6-20(7-9-21)22-5-4-12-32-16-22/h4-12,15-16,26H,2-3,13-14,17-19H2,1H3,(H2,31,36).
What are the key properties of 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide?
2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide has a molecular weight of 540.50 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide is sourced from PubChem (CID 142734300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).