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

C27H29F2N5O2S — CID 59238686

IUPAC1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1
InChIInChI=1S/C27H29F2N5O2S/c1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33/h2-6,13-17,19,22H,7-12,18H2,1H3
InChIKeyAMOCVOMKFCXBJQ-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.04
Rot. Bonds5

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

1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238686) has the molecular formula C27H29F2N5O2S and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238686
Molecular FormulaC27H29F2N5O2S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1
InChIInChI=1S/C27H29F2N5O2S/c1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33/h2-6,13-17,19,22H,7-12,18H2,1H3
InChIKeyAMOCVOMKFCXBJQ-UHFFFAOYSA-N
XLogP5.04
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238686) is 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is AMOCVOMKFCXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2S/c1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33/h2-6,13-17,19,22H,7-12,18H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 525.63 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).