4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

C27H29N5O3S — CID 143731673

IUPAC4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3=CCC(N4CCCOCC4)CC3)cnc21
InChIInChI=1S/C27H29N5O3S/c33-36(34,24-5-2-1-3-6-24)32-19-26(22-17-29-30-18-22)25-15-21(16-28-27(25)32)20-7-9-23(10-8-20)31-11-4-13-35-14-12-31/h1-3,5-7,15-19,23H,4,8-14H2,(H,29,30)
InChIKeyPUGJLEWZGQDJAL-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.32
Rot. Bonds5

About 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane

4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (PubChem CID 143731673) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
PubChem CID143731673
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3=CCC(N4CCCOCC4)CC3)cnc21
InChIInChI=1S/C27H29N5O3S/c33-36(34,24-5-2-1-3-6-24)32-19-26(22-17-29-30-18-22)25-15-21(16-28-27(25)32)20-7-9-23(10-8-20)31-11-4-13-35-14-12-31/h1-3,5-7,15-19,23H,4,8-14H2,(H,29,30)
InChIKeyPUGJLEWZGQDJAL-UHFFFAOYSA-N
XLogP4.32
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane (CID 143731673) is 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3=CCC(N4CCCOCC4)CC3)cnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
The InChIKey is PUGJLEWZGQDJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c33-36(34,24-5-2-1-3-6-24)32-19-26(22-17-29-30-18-22)25-15-21(16-28-27(25)32)20-7-9-23(10-8-20)31-11-4-13-35-14-12-31/h1-3,5-7,15-19,23H,4,8-14H2,(H,29,30).
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane?
4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane has a molecular weight of 503.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane is sourced from PubChem (CID 143731673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).