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

C25H23F2N5O2S — CID 118644348

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

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 118644348) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
• PubChem CID: 118644348
• Molecular Formula: C25H23F2N5O2S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.15
• IUPAC Name: N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
• SMILES: C[C@H]1CN(c2ccncc2NC(=O)c2ccc3sc(-c4c(F)cccc4F)cc3n2)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C25H23F2N5O2S/c1-13-11-32(12-16(28)24(13)33)20-7-8-29-10-19(20)31-25(34)17-5-6-21-18(30-17)9-22(35-21)23-14(26)3-2-4-15(23)27/h2-10,13,16,24,33H,11-12,28H2,1H3,(H,31,34)/t13-,16+,24+/m0/s1
• InChIKey: YEBIBPUTVNACIB-CNAJZPKWSA-N
• XLogP: 4.03
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide (CID 118644348) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide.

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

The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc3sc(-c4c(F)cccc4F)cc3n2)C[C@@H](N)[C@@H]1O.

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

The InChIKey is YEBIBPUTVNACIB-CNAJZPKWSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-13-11-32(12-16(28)24(13)33)20-7-8-29-10-19(20)31-25(34)17-5-6-21-18(30-17)9-22(35-21)23-14(26)3-2-4-15(23)27/h2-10,13,16,24,33H,11-12,28H2,1H3,(H,31,34)/t13-,16+,24+/m0/s1.

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

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 118644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).