2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine

C18H20ClN5O2S — CID 123893986

IUPAC2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine
SMILESCS(=O)(=O)CC1CCN(c2cc(-c3nc4ncccc4[nH]3)c(Cl)cn2)CC1
InChIInChI=1S/C18H20ClN5O2S/c1-27(25,26)11-12-4-7-24(8-5-12)16-9-13(14(19)10-21-16)17-22-15-3-2-6-20-18(15)23-17/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3,(H,20,22,23)
InChIKeyDYMFPRHFSBWPIJ-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.93
Rot. Bonds4

About 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine

2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 123893986) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine
PubChem CID123893986
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC Name2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine
SMILESCS(=O)(=O)CC1CCN(c2cc(-c3nc4ncccc4[nH]3)c(Cl)cn2)CC1
InChIInChI=1S/C18H20ClN5O2S/c1-27(25,26)11-12-4-7-24(8-5-12)16-9-13(14(19)10-21-16)17-22-15-3-2-6-20-18(15)23-17/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3,(H,20,22,23)
InChIKeyDYMFPRHFSBWPIJ-UHFFFAOYSA-N
XLogP2.93
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine (CID 123893986) is 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine is CS(=O)(=O)CC1CCN(c2cc(-c3nc4ncccc4[nH]3)c(Cl)cn2)CC1.
What is the InChIKey of 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is DYMFPRHFSBWPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c1-27(25,26)11-12-4-7-24(8-5-12)16-9-13(14(19)10-21-16)17-22-15-3-2-6-20-18(15)23-17/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3,(H,20,22,23).
What are the key properties of 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine?
2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 405.91 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[4-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 123893986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).