2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone

C22H22F2N4O2S — CID 95832743

IUPAC2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)COc2ccc(F)cc2F)n1
InChIInChI=1S/C22H22F2N4O2S/c1-13-8-16(27-22-25-11-14(2)31-22)10-18(26-13)19-4-3-7-28(19)21(29)12-30-20-6-5-15(23)9-17(20)24/h5-6,8-11,19H,3-4,7,12H2,1-2H3,(H,25,26,27)/t19-/m1/s1
InChIKeyDIMHYEWSRKMVLQ-LJQANCHMSA-N
MW444.51 g/mol
LogP4.92
Rot. Bonds6

About 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone

2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 95832743) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID95832743
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)COc2ccc(F)cc2F)n1
InChIInChI=1S/C22H22F2N4O2S/c1-13-8-16(27-22-25-11-14(2)31-22)10-18(26-13)19-4-3-7-28(19)21(29)12-30-20-6-5-15(23)9-17(20)24/h5-6,8-11,19H,3-4,7,12H2,1-2H3,(H,25,26,27)/t19-/m1/s1
InChIKeyDIMHYEWSRKMVLQ-LJQANCHMSA-N
XLogP4.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone (CID 95832743) is 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone is Cc1cc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)COc2ccc(F)cc2F)n1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is DIMHYEWSRKMVLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-13-8-16(27-22-25-11-14(2)31-22)10-18(26-13)19-4-3-7-28(19)21(29)12-30-20-6-5-15(23)9-17(20)24/h5-6,8-11,19H,3-4,7,12H2,1-2H3,(H,25,26,27)/t19-/m1/s1.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 444.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95832743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).