2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

C23H22F2N4O — CID 159413251

IUPAC2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESNc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C23H22F2N4O/c24-17-3-4-18(19(25)11-17)21-6-5-20(26)22(28-21)12-23(30)29-9-7-16(14-29)10-15-2-1-8-27-13-15/h1-6,8,11,13,16H,7,9-10,12,14,26H2
InChIKeyLOVNZRWQQHKLJT-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.64
Rot. Bonds5

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 159413251) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID159413251
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESNc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C23H22F2N4O/c24-17-3-4-18(19(25)11-17)21-6-5-20(26)22(28-21)12-23(30)29-9-7-16(14-29)10-15-2-1-8-27-13-15/h1-6,8,11,13,16H,7,9-10,12,14,26H2
InChIKeyLOVNZRWQQHKLJT-UHFFFAOYSA-N
XLogP3.64
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone (CID 159413251) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(Cc2cccnc2)C1.
What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LOVNZRWQQHKLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-17-3-4-18(19(25)11-17)21-6-5-20(26)22(28-21)12-23(30)29-9-7-16(14-29)10-15-2-1-8-27-13-15/h1-6,8,11,13,16H,7,9-10,12,14,26H2.
What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone?
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 408.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159413251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).