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

C29H30F3N5O3 — CID 118977671

IUPAC3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
SMILESCOc1cc(C#N)cc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O3/c1-36-16-22(18-7-9-37(10-8-18)28(39)19-5-3-4-6-19)24-25(29(30,31)32)23(15-34-26(24)36)35-27(38)20-11-17(14-33)12-21(13-20)40-2/h11-13,15-16,18-19H,3-10H2,1-2H3,(H,35,38)
InChIKeyIYBUQRJUJLOHAG-UHFFFAOYSA-N
MW553.59 g/mol
LogP5.62
Rot. Bonds5

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

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide (PubChem CID 118977671) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 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]-5-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
PubChem CID118977671
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
SMILESCOc1cc(C#N)cc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O3/c1-36-16-22(18-7-9-37(10-8-18)28(39)19-5-3-4-6-19)24-25(29(30,31)32)23(15-34-26(24)36)35-27(38)20-11-17(14-33)12-21(13-20)40-2/h11-13,15-16,18-19H,3-10H2,1-2H3,(H,35,38)
InChIKeyIYBUQRJUJLOHAG-UHFFFAOYSA-N
XLogP5.62
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-5-methoxybenzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide (CID 118977671) is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide.
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]-5-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide is COc1cc(C#N)cc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C5CCCC5)CC4)cn3C)c2C(F)(F)F)c1.
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]-5-methoxybenzamide?
The InChIKey is IYBUQRJUJLOHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-36-16-22(18-7-9-37(10-8-18)28(39)19-5-3-4-6-19)24-25(29(30,31)32)23(15-34-26(24)36)35-27(38)20-11-17(14-33)12-21(13-20)40-2/h11-13,15-16,18-19H,3-10H2,1-2H3,(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]-5-methoxybenzamide?
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide has a molecular weight of 553.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-methoxybenzamide is sourced from PubChem (CID 118977671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).