1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one

C21H23ClFN5O2 — CID 178098526

IUPAC1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
SMILESCNc1cnc2c(c1)n([C@H]1CCCN(C(=O)Cc3ccc(F)c(Cl)c3)C1)c(=O)n2C
InChIInChI=1S/C21H23ClFN5O2/c1-24-14-10-18-20(25-11-14)26(2)21(30)28(18)15-4-3-7-27(12-15)19(29)9-13-5-6-17(23)16(22)8-13/h5-6,8,10-11,15,24H,3-4,7,9,12H2,1-2H3/t15-/m0/s1
InChIKeyHHXULOJKQABROB-HNNXBMFYSA-N
MW431.90 g/mol
LogP2.98
Rot. Bonds4

About 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one

1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one (PubChem CID 178098526) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
PubChem CID178098526
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
SMILESCNc1cnc2c(c1)n([C@H]1CCCN(C(=O)Cc3ccc(F)c(Cl)c3)C1)c(=O)n2C
InChIInChI=1S/C21H23ClFN5O2/c1-24-14-10-18-20(25-11-14)26(2)21(30)28(18)15-4-3-7-27(12-15)19(29)9-13-5-6-17(23)16(22)8-13/h5-6,8,10-11,15,24H,3-4,7,9,12H2,1-2H3/t15-/m0/s1
InChIKeyHHXULOJKQABROB-HNNXBMFYSA-N
XLogP2.98
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1-[2-(3-chloro-5-methoxyphenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one
CID 178098553
3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-5-[2-(dimethylamino)ethylamino]-1-methylbenzimidazol-2-one
CID 178098658
1-[1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-4H-imidazo[4,5-b]pyridine-2,5-dione
CID 178098680
2-(3-chloro-4-fluorophenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56911600
6-chloro-3-[(3S)-1-[2-(3-chloro-5-fluorophenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098467
2-(3,4-dichlorophenyl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313849
3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122267241
2-(3-chloro-4-fluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56905849
2-(3-chloro-4-fluorophenyl)-N-[(3R,4R)-4-hydroxy-1-[2-(1H-pyrazol-4-yl)acetyl]piperidin-3-yl]acetamide
CID 167911024
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
2-(3,4-dichlorophenyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 47735745
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one (CID 178098526) is 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one is CNc1cnc2c(c1)n([C@H]1CCCN(C(=O)Cc3ccc(F)c(Cl)c3)C1)c(=O)n2C.
What is the InChIKey of 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
The InChIKey is HHXULOJKQABROB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-24-14-10-18-20(25-11-14)26(2)21(30)28(18)15-4-3-7-27(12-15)19(29)9-13-5-6-17(23)16(22)8-13/h5-6,8,10-11,15,24H,3-4,7,9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one?
1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one has a molecular weight of 431.90 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)acetyl]piperidin-3-yl]-3-methyl-6-(methylamino)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 178098526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).