(1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid

C19H22BrN5O3S — CID 172599599

IUPAC(1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid
SMILESN#Cc1cc2c(Br)c(NC3CCC(N4C[C@@H]5C[C@H]4CN5S(=O)O)CC3)ncc2o1
InChIInChI=1S/C19H22BrN5O3S/c20-18-16-6-15(7-21)28-17(16)8-22-19(18)23-11-1-3-12(4-2-11)24-9-14-5-13(24)10-25(14)29(26)27/h6,8,11-14H,1-5,9-10H2,(H,22,23)(H,26,27)/t11?,12?,13-,14-/m0/s1
InChIKeyLPMJPVTYJZZBDO-HOAMVYINSA-N
MW480.39 g/mol
LogP3.08
Rot. Bonds4

About (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid

(1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid (PubChem CID 172599599) has the molecular formula C19H22BrN5O3S and a molecular weight of 480.39 g/mol. Its IUPAC name is (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid.

Molecular Properties

Compound Name(1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid
PubChem CID172599599
Molecular FormulaC19H22BrN5O3S
Molecular Weight480.39 g/mol
Exact Mass479.06
IUPAC Name(1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid
SMILESN#Cc1cc2c(Br)c(NC3CCC(N4C[C@@H]5C[C@H]4CN5S(=O)O)CC3)ncc2o1
InChIInChI=1S/C19H22BrN5O3S/c20-18-16-6-15(7-21)28-17(16)8-22-19(18)23-11-1-3-12(4-2-11)24-9-14-5-13(24)10-25(14)29(26)27/h6,8,11-14H,1-5,9-10H2,(H,22,23)(H,26,27)/t11?,12?,13-,14-/m0/s1
InChIKeyLPMJPVTYJZZBDO-HOAMVYINSA-N
XLogP3.08
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid with MolForge

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Related Compounds

4-bromo-5-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599197
2-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide
CID 172599292
(2R)-1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 172598787
4-bromo-5-[[4-(3,4-difluoropyrrolidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599696
4-bromo-5-[[4-[3-(1-hydroxyethyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598302
4-bromo-5-(cyclopentylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599300
4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599542
4-bromo-5-[[4-[(1R,5S)-3-hydroxy-2-methyl-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598409
4-bromo-5-[(4-thiomorpholin-4-ylcyclohexyl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598703
1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]piperidine-3-carboxamide
CID 172598249
4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599379

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid?
The IUPAC name of (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid (CID 172599599) is (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid.
What is the SMILES notation for (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid?
The canonical SMILES for (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid is N#Cc1cc2c(Br)c(NC3CCC(N4C[C@@H]5C[C@H]4CN5S(=O)O)CC3)ncc2o1.
What is the InChIKey of (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid?
The InChIKey is LPMJPVTYJZZBDO-HOAMVYINSA-N. The full InChI is InChI=1S/C19H22BrN5O3S/c20-18-16-6-15(7-21)28-17(16)8-22-19(18)23-11-1-3-12(4-2-11)24-9-14-5-13(24)10-25(14)29(26)27/h6,8,11-14H,1-5,9-10H2,(H,22,23)(H,26,27)/t11?,12?,13-,14-/m0/s1.
What are the key properties of (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid?
(1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid has a molecular weight of 480.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid is sourced from PubChem (CID 172599599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).