4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine

C36H34FN5O3S — CID 118524077

IUPAC4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCOCC5)cc4)cnc32)cc1
InChIInChI=1S/C36H34FN5O3S/c1-24-7-13-32(14-8-24)46(43,44)42-23-34(35-25(2)39-41(26(35)3)22-27-5-4-6-30(37)19-27)33-20-29(21-38-36(33)42)28-9-11-31(12-10-28)40-15-17-45-18-16-40/h4-14,19-21,23H,15-18,22H2,1-3H3
InChIKeyAGENQHPRWZUQAB-UHFFFAOYSA-N
MW635.77 g/mol
LogP6.75
Rot. Bonds7

About 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine

4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine (PubChem CID 118524077) has the molecular formula C36H34FN5O3S and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine
PubChem CID118524077
Molecular FormulaC36H34FN5O3S
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCOCC5)cc4)cnc32)cc1
InChIInChI=1S/C36H34FN5O3S/c1-24-7-13-32(14-8-24)46(43,44)42-23-34(35-25(2)39-41(26(35)3)22-27-5-4-6-30(37)19-27)33-20-29(21-38-36(33)42)28-9-11-31(12-10-28)40-15-17-45-18-16-40/h4-14,19-21,23H,15-18,22H2,1-3H3
InChIKeyAGENQHPRWZUQAB-UHFFFAOYSA-N
XLogP6.75
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine (CID 118524077) is 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCOCC5)cc4)cnc32)cc1.
What is the InChIKey of 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine?
The InChIKey is AGENQHPRWZUQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O3S/c1-24-7-13-32(14-8-24)46(43,44)42-23-34(35-25(2)39-41(26(35)3)22-27-5-4-6-30(37)19-27)33-20-29(21-38-36(33)42)28-9-11-31(12-10-28)40-15-17-45-18-16-40/h4-14,19-21,23H,15-18,22H2,1-3H3.
What are the key properties of 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine?
4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine has a molecular weight of 635.77 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine is sourced from PubChem (CID 118524077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).