2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine

C23H21ClF2N6O2S — CID 142800552

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC[C@H](CNc2cc(F)nc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C23H21ClF2N6O2S/c24-15-7-18-19(12-29-22(18)28-11-15)23-30-20(26)9-21(31-23)27-10-14-3-2-6-32(13-14)35(33,34)17-5-1-4-16(25)8-17/h1,4-5,7-9,11-12,14H,2-3,6,10,13H2,(H,28,29)(H,27,30,31)/t14-/m1/s1
InChIKeyXFBUAZIANUAEHF-CQSZACIVSA-N
MW518.98 g/mol
LogP4.46
Rot. Bonds6

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 142800552) has the molecular formula C23H21ClF2N6O2S and a molecular weight of 518.98 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID142800552
Molecular FormulaC23H21ClF2N6O2S
Molecular Weight518.98 g/mol
Exact Mass518.11
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC[C@H](CNc2cc(F)nc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C23H21ClF2N6O2S/c24-15-7-18-19(12-29-22(18)28-11-15)23-30-20(26)9-21(31-23)27-10-14-3-2-6-32(13-14)35(33,34)17-5-1-4-16(25)8-17/h1,4-5,7-9,11-12,14H,2-3,6,10,13H2,(H,28,29)(H,27,30,31)/t14-/m1/s1
InChIKeyXFBUAZIANUAEHF-CQSZACIVSA-N
XLogP4.46
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine with MolForge

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Related Compounds

N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
N-(5-(3-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 50925575

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (CID 142800552) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is O=S(=O)(c1cccc(F)c1)N1CCC[C@H](CNc2cc(F)nc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is XFBUAZIANUAEHF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClF2N6O2S/c24-15-7-18-19(12-29-22(18)28-11-15)23-30-20(26)9-21(31-23)27-10-14-3-2-6-32(13-14)35(33,34)17-5-1-4-16(25)8-17/h1,4-5,7-9,11-12,14H,2-3,6,10,13H2,(H,28,29)(H,27,30,31)/t14-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 518.98 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 142800552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).