[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone

C26H28ClN3O — CID 156814469

IUPAC[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)c1ccc(N2CCC(Nc3ncccc3Cl)C2)c(CC)c1
InChIInChI=1S/C26H28ClN3O/c1-3-18-8-5-6-9-22(18)25(31)20-11-12-24(19(4-2)16-20)30-15-13-21(17-30)29-26-23(27)10-7-14-28-26/h5-12,14,16,21H,3-4,13,15,17H2,1-2H3,(H,28,29)
InChIKeyRMSQMPOGPDVHFM-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.78
Rot. Bonds7

About [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone

[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone (PubChem CID 156814469) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone
PubChem CID156814469
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC Name[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)c1ccc(N2CCC(Nc3ncccc3Cl)C2)c(CC)c1
InChIInChI=1S/C26H28ClN3O/c1-3-18-8-5-6-9-22(18)25(31)20-11-12-24(19(4-2)16-20)30-15-13-21(17-30)29-26-23(27)10-7-14-28-26/h5-12,14,16,21H,3-4,13,15,17H2,1-2H3,(H,28,29)
InChIKeyRMSQMPOGPDVHFM-UHFFFAOYSA-N
XLogP5.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone?
The IUPAC name of [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone (CID 156814469) is [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone.
What is the SMILES notation for [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone?
The canonical SMILES for [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone is CCc1ccccc1C(=O)c1ccc(N2CCC(Nc3ncccc3Cl)C2)c(CC)c1.
What is the InChIKey of [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone?
The InChIKey is RMSQMPOGPDVHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O/c1-3-18-8-5-6-9-22(18)25(31)20-11-12-24(19(4-2)16-20)30-15-13-21(17-30)29-26-23(27)10-7-14-28-26/h5-12,14,16,21H,3-4,13,15,17H2,1-2H3,(H,28,29).
What are the key properties of [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone?
[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone has a molecular weight of 433.98 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone is sourced from PubChem (CID 156814469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).