1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate

C21H21ClN5O3S- — CID 137498126

IUPAC1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate
SMILESCCC(Cc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12)S(=O)[O-]
InChIInChI=1S/C21H22ClN5O3S/c1-2-15(31(29)30)10-18-16(24-20-9-13(22)6-8-25(18)20)12-26-19-11-23-7-5-17(19)27(21(26)28)14-3-4-14/h5-9,11,14-15H,2-4,10,12H2,1H3,(H,29,30)/p-1
InChIKeyMZSDDTQFWLVOFQ-UHFFFAOYSA-M
MW458.95 g/mol
LogP3.08
Rot. Bonds7

About 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate

1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate (PubChem CID 137498126) has the molecular formula C21H21ClN5O3S- and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate.

Molecular Properties

Compound Name1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate
PubChem CID137498126
Molecular FormulaC21H21ClN5O3S-
Molecular Weight458.95 g/mol
Exact Mass458.11
IUPAC Name1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate
SMILESCCC(Cc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12)S(=O)[O-]
InChIInChI=1S/C21H22ClN5O3S/c1-2-15(31(29)30)10-18-16(24-20-9-13(22)6-8-25(18)20)12-26-19-11-23-7-5-17(19)27(21(26)28)14-3-4-14/h5-9,11,14-15H,2-4,10,12H2,1H3,(H,29,30)/p-1
InChIKeyMZSDDTQFWLVOFQ-UHFFFAOYSA-M
XLogP3.08
TPSA97.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[[7-chloro-3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 118737730
(E)-3-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]prop-2-enenitrile
CID 57410363
7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-N-(2-methylsulfonylethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 118737718
3-[[3,7-bis(4-hydroxybutyl)imidazo[1,2-a]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 57410246
1-cyclopropyl-3-[[3-(4-hydroxybutyl)imidazo[1,2-a]pyrazin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 57410250
1-cyclopropyl-3-[(3-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]imidazo[4,5-c]pyridin-2-one
CID 67987627
3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 88544945
3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163900066
3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane
CID 144839567
1-cyclopropyl-3-[[1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 57406132
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one
CID 118131016
1-cyclopropyl-3-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334819

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate?
The IUPAC name of 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate (CID 137498126) is 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate.
What is the SMILES notation for 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate?
The canonical SMILES for 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate is CCC(Cc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12)S(=O)[O-].
What is the InChIKey of 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate?
The InChIKey is MZSDDTQFWLVOFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22ClN5O3S/c1-2-15(31(29)30)10-18-16(24-20-9-13(22)6-8-25(18)20)12-26-19-11-23-7-5-17(19)27(21(26)28)14-3-4-14/h5-9,11,14-15H,2-4,10,12H2,1H3,(H,29,30)/p-1.
What are the key properties of 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate?
1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate has a molecular weight of 458.95 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-3-yl]butane-2-sulfinate is sourced from PubChem (CID 137498126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).