4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

C27H21F2N5O3S — CID 58450595

IUPAC4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)cn3)c3cccnc32)cc1
InChIInChI=1S/C27H21F2N5O3S/c1-16-4-6-20(7-5-16)38(36,37)34-15-23(21-3-2-8-31-27(21)34)25-12-24(22(14-33-25)26(30)35)32-13-17-9-18(28)11-19(29)10-17/h2-12,14-15H,13H2,1H3,(H2,30,35)(H,32,33)
InChIKeyISZLYNCOFHDBNR-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.63
Rot. Bonds7

About 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 58450595) has the molecular formula C27H21F2N5O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID58450595
Molecular FormulaC27H21F2N5O3S
Molecular Weight533.56 g/mol
Exact Mass533.13
IUPAC Name4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)cn3)c3cccnc32)cc1
InChIInChI=1S/C27H21F2N5O3S/c1-16-4-6-20(7-5-16)38(36,37)34-15-23(21-3-2-8-31-27(21)34)25-12-24(22(14-33-25)26(30)35)32-13-17-9-18(28)11-19(29)10-17/h2-12,14-15H,13H2,1H3,(H2,30,35)(H,32,33)
InChIKeyISZLYNCOFHDBNR-UHFFFAOYSA-N
XLogP4.63
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 58450595) is 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)cn3)c3cccnc32)cc1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is ISZLYNCOFHDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-16-4-6-20(7-5-16)38(36,37)34-15-23(21-3-2-8-31-27(21)34)25-12-24(22(14-33-25)26(30)35)32-13-17-9-18(28)11-19(29)10-17/h2-12,14-15H,13H2,1H3,(H2,30,35)(H,32,33).
What are the key properties of 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methylamino]-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58450595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).