N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide

C26H25ClN8O2 — CID 134435731

About N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide

N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide (PubChem CID 134435731) has the molecular formula C26H25ClN8O2 and a molecular weight of 516.99 g/mol. Its IUPAC name is N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide
• PubChem CID: 134435731
• Molecular Formula: C26H25ClN8O2
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide
• SMILES: CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4ncccc4Cl)[C@@H](N)C3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C26H25ClN8O2/c1-2-37-18-10-19(25-17(11-28)13-32-35(25)14-18)16-5-6-23(31-12-16)34-9-7-22(21(29)15-34)33-26(36)24-20(27)4-3-8-30-24/h3-6,8,10,12-14,21-22H,2,7,9,15,29H2,1H3,(H,33,36)/t21-,22-/m0/s1
• InChIKey: BMPOZNAHEPRAOO-VXKWHMMOSA-N
• XLogP: 3.05
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide?

The IUPAC name of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide (CID 134435731) is N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide?

The canonical SMILES for N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4ncccc4Cl)[C@@H](N)C3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide?

The InChIKey is BMPOZNAHEPRAOO-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H25ClN8O2/c1-2-37-18-10-19(25-17(11-28)13-32-35(25)14-18)16-5-6-23(31-12-16)34-9-7-22(21(29)15-34)33-26(36)24-20(27)4-3-8-30-24/h3-6,8,10,12-14,21-22H,2,7,9,15,29H2,1H3,(H,33,36)/t21-,22-/m0/s1.

What are the key properties of N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide?

N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide has a molecular weight of 516.99 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-amino-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]piperidin-4-yl]-3-chloropyridine-2-carboxamide is sourced from PubChem (CID 134435731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).