5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine

C26H31FN4O2S — CID 159562252

IUPAC5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine
SMILESCc1cc(S(=O)(=O)Cc2cccc(F)n2)cnc1N(C)C1CCN([C@H](C)c2ccccc2)CC1
InChIInChI=1S/C26H31FN4O2S/c1-19-16-24(34(32,33)18-22-10-7-11-25(27)29-22)17-28-26(19)30(3)23-12-14-31(15-13-23)20(2)21-8-5-4-6-9-21/h4-11,16-17,20,23H,12-15,18H2,1-3H3/t20-/m1/s1
InChIKeyMGTQIXXPTRTOJZ-HXUWFJFHSA-N
MW482.63 g/mol
LogP4.56
Rot. Bonds7

About 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine

5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine (PubChem CID 159562252) has the molecular formula C26H31FN4O2S and a molecular weight of 482.63 g/mol. Its IUPAC name is 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine
PubChem CID159562252
Molecular FormulaC26H31FN4O2S
Molecular Weight482.63 g/mol
Exact Mass482.22
IUPAC Name5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine
SMILESCc1cc(S(=O)(=O)Cc2cccc(F)n2)cnc1N(C)C1CCN([C@H](C)c2ccccc2)CC1
InChIInChI=1S/C26H31FN4O2S/c1-19-16-24(34(32,33)18-22-10-7-11-25(27)29-22)17-28-26(19)30(3)23-12-14-31(15-13-23)20(2)21-8-5-4-6-9-21/h4-11,16-17,20,23H,12-15,18H2,1-3H3/t20-/m1/s1
InChIKeyMGTQIXXPTRTOJZ-HXUWFJFHSA-N
XLogP4.56
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine?
The IUPAC name of 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine (CID 159562252) is 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine?
The canonical SMILES for 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine is Cc1cc(S(=O)(=O)Cc2cccc(F)n2)cnc1N(C)C1CCN([C@H](C)c2ccccc2)CC1.
What is the InChIKey of 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine?
The InChIKey is MGTQIXXPTRTOJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31FN4O2S/c1-19-16-24(34(32,33)18-22-10-7-11-25(27)29-22)17-28-26(19)30(3)23-12-14-31(15-13-23)20(2)21-8-5-4-6-9-21/h4-11,16-17,20,23H,12-15,18H2,1-3H3/t20-/m1/s1.
What are the key properties of 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine?
5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine has a molecular weight of 482.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-2-pyridinyl)methylsulfonyl]-N,3-dimethyl-N-[1-[(1R)-1-phenylethyl]piperidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 159562252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).