N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

C30H22FN9OS — CID 172532809

About N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 172532809) has the molecular formula C30H22FN9OS and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
• PubChem CID: 172532809
• Molecular Formula: C30H22FN9OS
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.17
• IUPAC Name: N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
• SMILES: N#Cc1cc(-c2cc3c(N(C(=O)c4ccc(-n5nnc6cccnc65)cc4F)[C@@H]4CCCNC4)nccc3s2)ccn1
• InChI: InChI=1S/C30H22FN9OS/c31-24-14-20(40-29-25(37-38-40)4-2-10-35-29)5-6-22(24)30(41)39(21-3-1-9-33-17-21)28-23-15-27(42-26(23)8-12-36-28)18-7-11-34-19(13-18)16-32/h2,4-8,10-15,21,33H,1,3,9,17H2/t21-/m1/s1
• InChIKey: OQFFEXHJQANXFK-OAQYLSRUSA-N
• XLogP: 4.90
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?

The IUPAC name of N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (CID 172532809) is N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.

What is the SMILES notation for N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?

The canonical SMILES for N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is N#Cc1cc(-c2cc3c(N(C(=O)c4ccc(-n5nnc6cccnc65)cc4F)[C@@H]4CCCNC4)nccc3s2)ccn1.

What is the InChIKey of N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?

The InChIKey is OQFFEXHJQANXFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H22FN9OS/c31-24-14-20(40-29-25(37-38-40)4-2-10-35-29)5-6-22(24)30(41)39(21-3-1-9-33-17-21)28-23-15-27(42-26(23)8-12-36-28)18-7-11-34-19(13-18)16-32/h2,4-8,10-15,21,33H,1,3,9,17H2/t21-/m1/s1.

What are the key properties of N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?

N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 575.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyano-4-pyridinyl)thieno[3,2-c]pyridin-4-yl]-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 172532809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).