[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone

C19H21BrFN3O2 — CID 90442582

IUPAC[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2ccc(Br)cn2)[C@@H]1C
InChIInChI=1S/C19H21BrFN3O2/c1-12-16(23-17-9-8-13(20)11-22-17)7-4-10-24(12)19(25)14-5-3-6-15(21)18(14)26-2/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyHQTAMVKTQPVNSA-BLLLJJGKSA-N
MW422.30 g/mol
LogP4.10
Rot. Bonds4

About [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone

[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone (PubChem CID 90442582) has the molecular formula C19H21BrFN3O2 and a molecular weight of 422.30 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
PubChem CID90442582
Molecular FormulaC19H21BrFN3O2
Molecular Weight422.30 g/mol
Exact Mass421.08
IUPAC Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2ccc(Br)cn2)[C@@H]1C
InChIInChI=1S/C19H21BrFN3O2/c1-12-16(23-17-9-8-13(20)11-22-17)7-4-10-24(12)19(25)14-5-3-6-15(21)18(14)26-2/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyHQTAMVKTQPVNSA-BLLLJJGKSA-N
XLogP4.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone (CID 90442582) is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone is COc1c(F)cccc1C(=O)N1CCC[C@@H](Nc2ccc(Br)cn2)[C@@H]1C.
What is the InChIKey of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
The InChIKey is HQTAMVKTQPVNSA-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H21BrFN3O2/c1-12-16(23-17-9-8-13(20)11-22-17)7-4-10-24(12)19(25)14-5-3-6-15(21)18(14)26-2/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3,(H,22,23)/t12-,16+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone?
[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone has a molecular weight of 422.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 90442582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).