N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide

C20H24ClFN6O2S — CID 67287064

IUPACN-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H24ClFN6O2S/c1-2-7-31(29,30)28-17-6-4-3-5-16(17)26-20-15(22)11-25-19(27-20)14-10-24-18-13(14)8-12(21)9-23-18/h8-11,16-17,28H,2-7H2,1H3,(H,23,24)(H,25,26,27)/t16-,17+/m1/s1
InChIKeyVCMDIFFRKHMTSY-SJORKVTESA-N
MW466.97 g/mol
LogP3.86
Rot. Bonds7

About N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide

N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 67287064) has the molecular formula C20H24ClFN6O2S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide
PubChem CID67287064
Molecular FormulaC20H24ClFN6O2S
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC NameN-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H24ClFN6O2S/c1-2-7-31(29,30)28-17-6-4-3-5-16(17)26-20-15(22)11-25-19(27-20)14-10-24-18-13(14)8-12(21)9-23-18/h8-11,16-17,28H,2-7H2,1H3,(H,23,24)(H,25,26,27)/t16-,17+/m1/s1
InChIKeyVCMDIFFRKHMTSY-SJORKVTESA-N
XLogP3.86
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide (CID 67287064) is N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@H]1CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is VCMDIFFRKHMTSY-SJORKVTESA-N. The full InChI is InChI=1S/C20H24ClFN6O2S/c1-2-7-31(29,30)28-17-6-4-3-5-16(17)26-20-15(22)11-25-19(27-20)14-10-24-18-13(14)8-12(21)9-23-18/h8-11,16-17,28H,2-7H2,1H3,(H,23,24)(H,25,26,27)/t16-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 466.97 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 67287064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).