3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C28H28F3N5O2 — CID 118977665

IUPAC3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C28H28F3N5O2/c1-35-16-21(18-9-11-36(12-10-18)27(38)19-6-2-3-7-19)23-24(28(29,30)31)22(15-33-25(23)35)34-26(37)20-8-4-5-17(13-20)14-32/h4-5,8,13,15-16,18-19H,2-3,6-7,9-12H2,1H3,(H,34,37)
InChIKeyNZNIPTPCNOREKS-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.61
Rot. Bonds4

About 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977665) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118977665
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C28H28F3N5O2/c1-35-16-21(18-9-11-36(12-10-18)27(38)19-6-2-3-7-19)23-24(28(29,30)31)22(15-33-25(23)35)34-26(37)20-8-4-5-17(13-20)14-32/h4-5,8,13,15-16,18-19H,2-3,6-7,9-12H2,1H3,(H,34,37)
InChIKeyNZNIPTPCNOREKS-UHFFFAOYSA-N
XLogP5.61
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977665) is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21.
What is the InChIKey of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is NZNIPTPCNOREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-35-16-21(18-9-11-36(12-10-18)27(38)19-6-2-3-7-19)23-24(28(29,30)31)22(15-33-25(23)35)34-26(37)20-8-4-5-17(13-20)14-32/h4-5,8,13,15-16,18-19H,2-3,6-7,9-12H2,1H3,(H,34,37).
What are the key properties of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 523.56 g/mol, XLogP of 5.61, 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-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118977665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).