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

C21H22BrN5O2 — CID 90404696

IUPAC[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(Br)cn3)[C@@H]2C)c(-c2ncco2)c1
InChIInChI=1S/C21H22BrN5O2/c1-13-10-16(20-23-7-9-29-20)19(25-11-13)21(28)27-8-3-4-17(14(27)2)26-18-6-5-15(22)12-24-18/h5-7,9-12,14,17H,3-4,8H2,1-2H3,(H,24,26)/t14-,17+/m0/s1
InChIKeyLQJFXFVFVLOTQM-WMLDXEAASA-N
MW456.34 g/mol
LogP4.31
Rot. Bonds4

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

[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone (PubChem CID 90404696) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
PubChem CID90404696
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(Br)cn3)[C@@H]2C)c(-c2ncco2)c1
InChIInChI=1S/C21H22BrN5O2/c1-13-10-16(20-23-7-9-29-20)19(25-11-13)21(28)27-8-3-4-17(14(27)2)26-18-6-5-15(22)12-24-18/h5-7,9-12,14,17H,3-4,8H2,1-2H3,(H,24,26)/t14-,17+/m0/s1
InChIKeyLQJFXFVFVLOTQM-WMLDXEAASA-N
XLogP4.31
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone (CID 90404696) is [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone is Cc1cnc(C(=O)N2CCC[C@@H](Nc3ccc(Br)cn3)[C@@H]2C)c(-c2ncco2)c1.
What is the InChIKey of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is LQJFXFVFVLOTQM-WMLDXEAASA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-13-10-16(20-23-7-9-29-20)19(25-11-13)21(28)27-8-3-4-17(14(27)2)26-18-6-5-15(22)12-24-18/h5-7,9-12,14,17H,3-4,8H2,1-2H3,(H,24,26)/t14-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone?
[(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 456.34 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-bromo-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 90404696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).