3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide

C30H28FN5O2 — CID 118977582

IUPAC3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIInChI=1S/C30H28FN5O2/c1-18-6-4-9-24(31)26(18)30(38)36-12-10-21(11-13-36)23-17-35(3)28-27(23)19(2)25(16-33-28)34-29(37)22-8-5-7-20(14-22)15-32/h4-9,14,16-17,21H,10-13H2,1-3H3,(H,34,37)
InChIKeyJWOUILUIZFXNIA-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.47
Rot. Bonds4

About 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977582) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118977582
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIInChI=1S/C30H28FN5O2/c1-18-6-4-9-24(31)26(18)30(38)36-12-10-21(11-13-36)23-17-35(3)28-27(23)19(2)25(16-33-28)34-29(37)22-8-5-7-20(14-22)15-32/h4-9,14,16-17,21H,10-13H2,1-3H3,(H,34,37)
InChIKeyJWOUILUIZFXNIA-UHFFFAOYSA-N
XLogP5.47
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977582) is 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide is Cc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1.
What is the InChIKey of 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is JWOUILUIZFXNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-18-6-4-9-24(31)26(18)30(38)36-12-10-21(11-13-36)23-17-35(3)28-27(23)19(2)25(16-33-28)34-29(37)22-8-5-7-20(14-22)15-32/h4-9,14,16-17,21H,10-13H2,1-3H3,(H,34,37).
What are the key properties of 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 509.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118977582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).