4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine

C27H30FN5O3S — CID 59238696

IUPAC4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4(F)CCC(N5CCOCC5)CC4)cc23)cn1
InChIInChI=1S/C27H30FN5O3S/c1-31-18-20(16-30-31)25-19-33(37(34,35)23-5-3-2-4-6-23)26-24(25)15-21(17-29-26)27(28)9-7-22(8-10-27)32-11-13-36-14-12-32/h2-6,15-19,22H,7-14H2,1H3
InChIKeyYHETWEITMZUDRN-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.11
Rot. Bonds5

About 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine

4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine (PubChem CID 59238696) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine
PubChem CID59238696
Molecular FormulaC27H30FN5O3S
Molecular Weight523.63 g/mol
Exact Mass523.21
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4(F)CCC(N5CCOCC5)CC4)cc23)cn1
InChIInChI=1S/C27H30FN5O3S/c1-31-18-20(16-30-31)25-19-33(37(34,35)23-5-3-2-4-6-23)26-24(25)15-21(17-29-26)27(28)9-7-22(8-10-27)32-11-13-36-14-12-32/h2-6,15-19,22H,7-14H2,1H3
InChIKeyYHETWEITMZUDRN-UHFFFAOYSA-N
XLogP4.11
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine (CID 59238696) is 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4(F)CCC(N5CCOCC5)CC4)cc23)cn1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine?
The InChIKey is YHETWEITMZUDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-31-18-20(16-30-31)25-19-33(37(34,35)23-5-3-2-4-6-23)26-24(25)15-21(17-29-26)27(28)9-7-22(8-10-27)32-11-13-36-14-12-32/h2-6,15-19,22H,7-14H2,1H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine has a molecular weight of 523.63 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine is sourced from PubChem (CID 59238696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).