1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine

C26H27F2N5O2S — CID 143731646

IUPAC1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3CCC(N4CCC(F)(F)C4)CC3)cnc21
InChIInChI=1S/C26H27F2N5O2S/c27-26(28)10-11-32(17-26)21-8-6-18(7-9-21)19-12-23-24(20-14-30-31-15-20)16-33(25(23)29-13-19)36(34,35)22-4-2-1-3-5-22/h1-5,12-16,18,21H,6-11,17H2,(H,30,31)
InChIKeyORRVJAXKGJTYTN-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.03
Rot. Bonds5

About 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 143731646) has the molecular formula C26H27F2N5O2S and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID143731646
Molecular FormulaC26H27F2N5O2S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Name1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3CCC(N4CCC(F)(F)C4)CC3)cnc21
InChIInChI=1S/C26H27F2N5O2S/c27-26(28)10-11-32(17-26)21-8-6-18(7-9-21)19-12-23-24(20-14-30-31-15-20)16-33(25(23)29-13-19)36(34,35)22-4-2-1-3-5-22/h1-5,12-16,18,21H,6-11,17H2,(H,30,31)
InChIKeyORRVJAXKGJTYTN-UHFFFAOYSA-N
XLogP5.03
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-Isopropyl-3-(1-methylindolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-methyl-1H-pyrazole-3-sulfonamide
CID 71090129
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552
US9718825, Example 519
CID 86268373
US9718825, Example 516
CID 86269809
US9718825, Example 517
CID 136213436
N-(1-isopropyl-3-(1-methylindolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 71090255
4-[1-[1-(benzenesulfonyl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155534619
4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155535909
4-[1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155558025
2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 24750882

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 143731646) is 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3CCC(N4CCC(F)(F)C4)CC3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ORRVJAXKGJTYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O2S/c27-26(28)10-11-32(17-26)21-8-6-18(7-9-21)19-12-23-24(20-14-30-31-15-20)16-33(25(23)29-13-19)36(34,35)22-4-2-1-3-5-22/h1-5,12-16,18,21H,6-11,17H2,(H,30,31).
What are the key properties of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 511.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143731646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).