5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine

C44H39F4N9O4S2 — CID 158331963

IUPAC5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H26F2N4O2S.C18H13F2N5O2S/c1-16-6-8-20(9-7-16)35(33,34)32-15-22(21-12-19(27)13-30-26(21)32)25-29-14-23(28)24(31-25)11-18-5-3-4-17(2)10-18;1-10-2-4-12(5-3-10)28(26,27)25-9-14(13-6-11(19)7-23-18(13)25)17-22-8-15(20)16(21)24-17/h6-9,12-15,17-18H,3-5,10-11H2,1-2H3;2-9H,1H3,(H2,21,22,24)/t17-,18+;/m1./s1
InChIKeyGQCTVSAUNMGUTF-URBRKQAFSA-N
MW897.98 g/mol
LogP8.58
Rot. Bonds8

About 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 158331963) has the molecular formula C44H39F4N9O4S2 and a molecular weight of 897.98 g/mol. Its IUPAC name is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine
PubChem CID158331963
Molecular FormulaC44H39F4N9O4S2
Molecular Weight897.98 g/mol
Exact Mass897.25
IUPAC Name5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H26F2N4O2S.C18H13F2N5O2S/c1-16-6-8-20(9-7-16)35(33,34)32-15-22(21-12-19(27)13-30-26(21)32)25-29-14-23(28)24(31-25)11-18-5-3-4-17(2)10-18;1-10-2-4-12(5-3-10)28(26,27)25-9-14(13-6-11(19)7-23-18(13)25)17-22-8-15(20)16(21)24-17/h6-9,12-15,17-18H,3-5,10-11H2,1-2H3;2-9H,1H3,(H2,21,22,24)/t17-,18+;/m1./s1
InChIKeyGQCTVSAUNMGUTF-URBRKQAFSA-N
XLogP8.58
TPSA181.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.98
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine with MolForge

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Related Compounds

US11407757, Cpd 66
CID 149981530
4-[1-(4-Fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
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CID 25020092
N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
CID 57388990
(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 57389075
[5-(7-benzenesulfonyl-4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)-pyridin-2-yl]-(6-trifluoromethyl-pyridin-3-ylmethyl)-amine
CID 57963061
2-chloro-N-(4-fluorophenyl)-5-(pyridin-4-yl)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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CID 58057747
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CID 58395739

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine (CID 158331963) is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine?
The InChIKey is GQCTVSAUNMGUTF-URBRKQAFSA-N. The full InChI is InChI=1S/C26H26F2N4O2S.C18H13F2N5O2S/c1-16-6-8-20(9-7-16)35(33,34)32-15-22(21-12-19(27)13-30-26(21)32)25-29-14-23(28)24(31-25)11-18-5-3-4-17(2)10-18;1-10-2-4-12(5-3-10)28(26,27)25-9-14(13-6-11(19)7-23-18(13)25)17-22-8-15(20)16(21)24-17/h6-9,12-15,17-18H,3-5,10-11H2,1-2H3;2-9H,1H3,(H2,21,22,24)/t17-,18+;/m1./s1.
What are the key properties of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine?
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 897.98 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 158331963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).