4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine

C33H37N7O3S — CID 170065512

IUPAC4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine
SMILESCCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(-c5cnc(N6CCOCC6)c(C)c5)cc34)cn2)CC1
InChIInChI=1S/C33H37N7O3S/c1-3-37-11-9-28(10-12-37)39-22-27(21-36-39)31-23-40(44(41,42)29-7-5-4-6-8-29)33-30(31)18-26(20-35-33)25-17-24(2)32(34-19-25)38-13-15-43-16-14-38/h4-8,17-23,28H,3,9-16H2,1-2H3
InChIKeyMDXDZCOLPOPWNX-UHFFFAOYSA-N
MW611.77 g/mol
LogP5.00
Rot. Bonds7

About 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine

4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine (PubChem CID 170065512) has the molecular formula C33H37N7O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine
PubChem CID170065512
Molecular FormulaC33H37N7O3S
Molecular Weight611.77 g/mol
Exact Mass611.27
IUPAC Name4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine
SMILESCCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(-c5cnc(N6CCOCC6)c(C)c5)cc34)cn2)CC1
InChIInChI=1S/C33H37N7O3S/c1-3-37-11-9-28(10-12-37)39-22-27(21-36-39)31-23-40(44(41,42)29-7-5-4-6-8-29)33-30(31)18-26(20-35-33)25-17-24(2)32(34-19-25)38-13-15-43-16-14-38/h4-8,17-23,28H,3,9-16H2,1-2H3
InChIKeyMDXDZCOLPOPWNX-UHFFFAOYSA-N
XLogP5.00
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine (CID 170065512) is 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine is CCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(-c5cnc(N6CCOCC6)c(C)c5)cc34)cn2)CC1.
What is the InChIKey of 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine?
The InChIKey is MDXDZCOLPOPWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3S/c1-3-37-11-9-28(10-12-37)39-22-27(21-36-39)31-23-40(44(41,42)29-7-5-4-6-8-29)33-30(31)18-26(20-35-33)25-17-24(2)32(34-19-25)38-13-15-43-16-14-38/h4-8,17-23,28H,3,9-16H2,1-2H3.
What are the key properties of 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine?
4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine has a molecular weight of 611.77 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine is sourced from PubChem (CID 170065512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).