2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide

C27H35BrN4O5S — CID 59559513

IUPAC2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)NOC(C)(C)C)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C27H35BrN4O5S/c1-18(2)36-20-6-8-21(9-7-20)38(34,35)32-14-12-19(13-15-32)23-16-31(17-25(33)30-37-27(3,4)5)26-22(23)10-11-24(28)29-26/h6-11,16,18-19H,12-15,17H2,1-5H3,(H,30,33)
InChIKeyRFCRRPNMVMBNAP-UHFFFAOYSA-N
MW607.57 g/mol
LogP5.00
Rot. Bonds8

About 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide

2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide (PubChem CID 59559513) has the molecular formula C27H35BrN4O5S and a molecular weight of 607.57 g/mol. Its IUPAC name is 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide.

Molecular Properties

Compound Name2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
PubChem CID59559513
Molecular FormulaC27H35BrN4O5S
Molecular Weight607.57 g/mol
Exact Mass606.15
IUPAC Name2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)NOC(C)(C)C)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C27H35BrN4O5S/c1-18(2)36-20-6-8-21(9-7-20)38(34,35)32-14-12-19(13-15-32)23-16-31(17-25(33)30-37-27(3,4)5)26-22(23)10-11-24(28)29-26/h6-11,16,18-19H,12-15,17H2,1-5H3,(H,30,33)
InChIKeyRFCRRPNMVMBNAP-UHFFFAOYSA-N
XLogP5.00
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid
CID 58130160
2-[6-cyano-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 71106371
2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 59559456
2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 59559554
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]oxypyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975359
2-[5-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]ethane-1,1-diol
CID 71106472
2-[6-methoxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetaldehyde
CID 88975297
2-[6-ethoxycarbonyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
CID 70640245
2-[5-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933179
2-[6-morpholin-4-yl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid;hydrochloride
CID 157185929
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
formic acid;4-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyridine
CID 171678480

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide?
The IUPAC name of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide (CID 59559513) is 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide.
What is the SMILES notation for 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide?
The canonical SMILES for 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CC(=O)NOC(C)(C)C)c4nc(Br)ccc34)CC2)cc1.
What is the InChIKey of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide?
The InChIKey is RFCRRPNMVMBNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN4O5S/c1-18(2)36-20-6-8-21(9-7-20)38(34,35)32-14-12-19(13-15-32)23-16-31(17-25(33)30-37-27(3,4)5)26-22(23)10-11-24(28)29-26/h6-11,16,18-19H,12-15,17H2,1-5H3,(H,30,33).
What are the key properties of 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide?
2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide has a molecular weight of 607.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide is sourced from PubChem (CID 59559513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).