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

C27H31N5O3S — CID 59238624

IUPAC4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cn1
InChIInChI=1S/C27H31N5O3S/c1-30-18-22(17-29-30)26-19-32(36(33,34)24-5-3-2-4-6-24)27-25(26)15-21(16-28-27)20-7-9-23(10-8-20)31-11-13-35-14-12-31/h2-6,15-20,23H,7-14H2,1H3
InChIKeyDWOSBTBZFCAZCU-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.03
Rot. Bonds5

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

4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 59238624) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID59238624
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cn1
InChIInChI=1S/C27H31N5O3S/c1-30-18-22(17-29-30)26-19-32(36(33,34)24-5-3-2-4-6-24)27-25(26)15-21(16-28-27)20-7-9-23(10-8-20)31-11-13-35-14-12-31/h2-6,15-20,23H,7-14H2,1H3
InChIKeyDWOSBTBZFCAZCU-UHFFFAOYSA-N
XLogP4.03
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.03
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]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 59238624) is 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(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]cyclohexyl]morpholine?
The InChIKey is DWOSBTBZFCAZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-30-18-22(17-29-30)26-19-32(36(33,34)24-5-3-2-4-6-24)27-25(26)15-21(16-28-27)20-7-9-23(10-8-20)31-11-13-35-14-12-31/h2-6,15-20,23H,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]cyclohexyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 505.64 g/mol, XLogP of 4.03, 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]cyclohexyl]morpholine is sourced from PubChem (CID 59238624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).