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

C25H24ClFN4O4S — CID 159222131

IUPAC(1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](O)[C@@H]4O)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H24ClFN4O4S/c1-14-5-7-17(8-6-14)36(34,35)31-13-19(18-10-16(26)11-29-25(18)31)24-28-12-20(27)21(30-24)9-15-3-2-4-22(32)23(15)33/h5-8,10-13,15,22-23,32-33H,2-4,9H2,1H3/t15-,22-,23-/m1/s1
InChIKeyCIOMBBXDNSCEDI-DURYTUKUSA-N
MW531.01 g/mol
LogP3.90
Rot. Bonds5

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

(1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol (PubChem CID 159222131) has the molecular formula C25H24ClFN4O4S and a molecular weight of 531.01 g/mol. Its IUPAC name is (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
PubChem CID159222131
Molecular FormulaC25H24ClFN4O4S
Molecular Weight531.01 g/mol
Exact Mass530.12
IUPAC Name(1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](O)[C@@H]4O)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H24ClFN4O4S/c1-14-5-7-17(8-6-14)36(34,35)31-13-19(18-10-16(26)11-29-25(18)31)24-28-12-20(27)21(30-24)9-15-3-2-4-22(32)23(15)33/h5-8,10-13,15,22-23,32-33H,2-4,9H2,1H3/t15-,22-,23-/m1/s1
InChIKeyCIOMBBXDNSCEDI-DURYTUKUSA-N
XLogP3.90
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[1-(Benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol
CID 58442262
3-[[2-[5-Chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-pyrimidin-4-yl]amino]-cyclohexanol
CID 67285187
3-(2-(5-chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanol
CID 67285523
2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(3-methoxycyclohexyl)pyrimidin-4-amine
CID 67285658
(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanol
CID 67285725
2-((2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)methyl)cyclohexanol
CID 67285874
[3-[[2-[5-Chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid
CID 67286616
(1R,2R,6S)-2-(tert-butyldimethylsilyloxy)-6-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-2-methylcyclohexanol
CID 68007206
(3S)-3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanol
CID 68007207
(1R,2S,3S)-3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexane-1,2-diol
CID 68007372
(1R,2S,6R)-2-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-6-methoxycyclohexanol
CID 68007375
(1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-methyl[5-chloro-1-(p-tolylsulfonyl)-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-pyridin-4-yl]amino]cyclohexanol
CID 68007494

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
The IUPAC name of (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol (CID 159222131) is (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](O)[C@@H]4O)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
The InChIKey is CIOMBBXDNSCEDI-DURYTUKUSA-N. The full InChI is InChI=1S/C25H24ClFN4O4S/c1-14-5-7-17(8-6-14)36(34,35)31-13-19(18-10-16(26)11-29-25(18)31)24-28-12-20(27)21(30-24)9-15-3-2-4-22(32)23(15)33/h5-8,10-13,15,22-23,32-33H,2-4,9H2,1H3/t15-,22-,23-/m1/s1.
What are the key properties of (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol?
(1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol has a molecular weight of 531.01 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol is sourced from PubChem (CID 159222131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).