(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol

C18H18ClFN4O2 — CID 161306545

IUPAC(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
SMILESO[C@@H]1[C@H](Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCC[C@@H]1O
InChIInChI=1S/C18H18ClFN4O2/c19-10-5-11-12(7-22-17(11)21-6-10)18-23-8-13(20)14(24-18)4-9-2-1-3-15(25)16(9)26/h5-9,15-16,25-26H,1-4H2,(H,21,22)/t9-,15-,16+/m0/s1
InChIKeyNKIOZZBGWVLTFY-BNGAFQBXSA-N
MW376.82 g/mol
LogP2.88
Rot. Bonds3

About (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol

(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol (PubChem CID 161306545) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
PubChem CID161306545
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
SMILESO[C@@H]1[C@H](Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCC[C@@H]1O
InChIInChI=1S/C18H18ClFN4O2/c19-10-5-11-12(7-22-17(11)21-6-10)18-23-8-13(20)14(24-18)4-9-2-1-3-15(25)16(9)26/h5-9,15-16,25-26H,1-4H2,(H,21,22)/t9-,15-,16+/m0/s1
InChIKeyNKIOZZBGWVLTFY-BNGAFQBXSA-N
XLogP2.88
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol with MolForge

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Related Compounds

trans-(1S,2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306547
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide
CID 159059369
6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 158344539
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014
2-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-phenylethanone
CID 160987083
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707
3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
CID 67290515
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide
CID 59613985
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethanol;ethane;2-methylpropane
CID 144524167
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 158668679

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol (CID 161306545) is (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol is O[C@@H]1[C@H](Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCC[C@@H]1O.
What is the InChIKey of (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
The InChIKey is NKIOZZBGWVLTFY-BNGAFQBXSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c19-10-5-11-12(7-22-17(11)21-6-10)18-23-8-13(20)14(24-18)4-9-2-1-3-15(25)16(9)26/h5-9,15-16,25-26H,1-4H2,(H,21,22)/t9-,15-,16+/m0/s1.
What are the key properties of (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol has a molecular weight of 376.82 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol is sourced from PubChem (CID 161306545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).