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

C28H27F4N5O2 — CID 118977701

IUPAC3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide
SMILESCn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2c(C(F)(F)F)c(NC(=O)c3ccc(F)c(C#N)c3)cnc21
InChIInChI=1S/C28H27F4N5O2/c1-36-15-20(16-8-10-37(11-9-16)27(39)17-4-2-3-5-17)23-24(28(30,31)32)22(14-34-25(23)36)35-26(38)18-6-7-21(29)19(12-18)13-33/h6-7,12,14-17H,2-5,8-11H2,1H3,(H,35,38)
InChIKeyFTKBFTHTXIGPBF-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.75
Rot. Bonds4

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

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide (PubChem CID 118977701) has the molecular formula C28H27F4N5O2 and a molecular weight of 541.55 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]-4-fluorobenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide
PubChem CID118977701
Molecular FormulaC28H27F4N5O2
Molecular Weight541.55 g/mol
Exact Mass541.21
IUPAC Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide
SMILESCn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2c(C(F)(F)F)c(NC(=O)c3ccc(F)c(C#N)c3)cnc21
InChIInChI=1S/C28H27F4N5O2/c1-36-15-20(16-8-10-37(11-9-16)27(39)17-4-2-3-5-17)23-24(28(30,31)32)22(14-34-25(23)36)35-26(38)18-6-7-21(29)19(12-18)13-33/h6-7,12,14-17H,2-5,8-11H2,1H3,(H,35,38)
InChIKeyFTKBFTHTXIGPBF-UHFFFAOYSA-N
XLogP5.75
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.75
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-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide (CID 118977701) is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide.
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]-4-fluorobenzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide is Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2c(C(F)(F)F)c(NC(=O)c3ccc(F)c(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]-4-fluorobenzamide?
The InChIKey is FTKBFTHTXIGPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O2/c1-36-15-20(16-8-10-37(11-9-16)27(39)17-4-2-3-5-17)23-24(28(30,31)32)22(14-34-25(23)36)35-26(38)18-6-7-21(29)19(12-18)13-33/h6-7,12,14-17H,2-5,8-11H2,1H3,(H,35,38).
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]-4-fluorobenzamide?
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide has a molecular weight of 541.55 g/mol, XLogP of 5.75, 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]-4-fluorobenzamide is sourced from PubChem (CID 118977701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).