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

C22H23FN4OS — CID 95832661

IUPAC2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H23FN4OS/c1-14-10-18(26-22-25-15(2)13-29-22)12-19(24-14)20-4-3-9-27(20)21(28)11-16-5-7-17(23)8-6-16/h5-8,10,12-13,20H,3-4,9,11H2,1-2H3,(H,24,25,26)/t20-/m1/s1
InChIKeyFVHGXLJJBZVFTL-HXUWFJFHSA-N
MW410.52 g/mol
LogP4.94
Rot. Bonds5

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

2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 95832661) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID95832661
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H23FN4OS/c1-14-10-18(26-22-25-15(2)13-29-22)12-19(24-14)20-4-3-9-27(20)21(28)11-16-5-7-17(23)8-6-16/h5-8,10,12-13,20H,3-4,9,11H2,1-2H3,(H,24,25,26)/t20-/m1/s1
InChIKeyFVHGXLJJBZVFTL-HXUWFJFHSA-N
XLogP4.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110262802
1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl-[(2S)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95832706
(2-methyl-1,3-benzothiazol-6-yl)-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95832735
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
[2-ethoxy-5-[[(2S)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]methanol
CID 95832823
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6-methyl-4-pyridinyl]-4-methyl-1,3-thiazol-2-amine
CID 110093576
1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110135353
1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 95832776
(2S)-N,N-diethyl-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 95832645
1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 95832698
1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 92616786
2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95832847

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone (CID 95832661) is 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone is Cc1cc(Nc2nc(C)cs2)cc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is FVHGXLJJBZVFTL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-14-10-18(26-22-25-15(2)13-29-22)12-19(24-14)20-4-3-9-27(20)21(28)11-16-5-7-17(23)8-6-16/h5-8,10,12-13,20H,3-4,9,11H2,1-2H3,(H,24,25,26)/t20-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95832661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).