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

C27H29N5O2 — CID 118865570

IUPAC3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C27H29N5O2/c1-31-17-24(19-9-11-32(12-10-19)27(34)20-6-2-3-7-20)23-14-22(16-29-25(23)31)30-26(33)21-8-4-5-18(13-21)15-28/h4-5,8,13-14,16-17,19-20H,2-3,6-7,9-12H2,1H3,(H,30,33)
InChIKeyISFITSUZCGBHNN-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.59
Rot. Bonds4

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

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118865570) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118865570
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C27H29N5O2/c1-31-17-24(19-9-11-32(12-10-19)27(34)20-6-2-3-7-20)23-14-22(16-29-25(23)31)30-26(33)21-8-4-5-18(13-21)15-28/h4-5,8,13-14,16-17,19-20H,2-3,6-7,9-12H2,1H3,(H,30,33)
InChIKeyISFITSUZCGBHNN-UHFFFAOYSA-N
XLogP4.59
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.59
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-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118865570) is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide is Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cccc(C#N)c3)cnc21.
What is the InChIKey of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is ISFITSUZCGBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-31-17-24(19-9-11-32(12-10-19)27(34)20-6-2-3-7-20)23-14-22(16-29-25(23)31)30-26(33)21-8-4-5-18(13-21)15-28/h4-5,8,13-14,16-17,19-20H,2-3,6-7,9-12H2,1H3,(H,30,33).
What are the key properties of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 4.59, 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-methylpyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118865570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).