N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide

C26H25F2N5O2S — CID 118644368

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 118644368) has the molecular formula C26H25F2N5O2S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
• PubChem CID: 118644368
• Molecular Formula: C26H25F2N5O2S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
• SMILES: COc1cc(F)c(-c2cc3nc(C(=O)Nc4cnccc4N4C[C@H](C)C[C@H](N)C4)ccc3s2)c(F)c1
• InChI: InChI=1S/C26H25F2N5O2S/c1-14-7-15(29)13-33(12-14)22-5-6-30-11-21(22)32-26(34)19-3-4-23-20(31-19)10-24(36-23)25-17(27)8-16(35-2)9-18(25)28/h3-6,8-11,14-15H,7,12-13,29H2,1-2H3,(H,32,34)/t14-,15+/m1/s1
• InChIKey: IYUARPPFBJPIIX-CABCVRRESA-N
• XLogP: 5.07
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide (CID 118644368) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide is COc1cc(F)c(-c2cc3nc(C(=O)Nc4cnccc4N4C[C@H](C)C[C@H](N)C4)ccc3s2)c(F)c1.

What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?

The InChIKey is IYUARPPFBJPIIX-CABCVRRESA-N. The full InChI is InChI=1S/C26H25F2N5O2S/c1-14-7-15(29)13-33(12-14)22-5-6-30-11-21(22)32-26(34)19-3-4-23-20(31-19)10-24(36-23)25-17(27)8-16(35-2)9-18(25)28/h3-6,8-11,14-15H,7,12-13,29H2,1-2H3,(H,32,34)/t14-,15+/m1/s1.

What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 118644368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).