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

C27H30FN5O2S — CID 67522159

IUPAC1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)C5)CC4)cc23)cn1
InChIInChI=1S/C27H30FN5O2S/c1-31-16-21(15-30-31)26-18-33(36(34,35)24-5-3-2-4-6-24)27-25(26)13-20(14-29-27)19-7-9-23(10-8-19)32-12-11-22(28)17-32/h2-6,13-16,18-19,22-23H,7-12,17H2,1H3
InChIKeyYQOSFIDXYGEMNM-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.74
Rot. Bonds5

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

1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67522159) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID67522159
Molecular FormulaC27H30FN5O2S
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC Name1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)C5)CC4)cc23)cn1
InChIInChI=1S/C27H30FN5O2S/c1-31-16-21(15-30-31)26-18-33(36(34,35)24-5-3-2-4-6-24)27-25(26)13-20(14-29-27)19-7-9-23(10-8-19)32-12-11-22(28)17-32/h2-6,13-16,18-19,22-23H,7-12,17H2,1H3
InChIKeyYQOSFIDXYGEMNM-UHFFFAOYSA-N
XLogP4.74
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.74
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-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 67522159) is 1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)C5)CC4)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is YQOSFIDXYGEMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-31-16-21(15-30-31)26-18-33(36(34,35)24-5-3-2-4-6-24)27-25(26)13-20(14-29-27)19-7-9-23(10-8-19)32-12-11-22(28)17-32/h2-6,13-16,18-19,22-23H,7-12,17H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 507.64 g/mol, XLogP of 4.74, 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-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67522159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).