N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide

C26H31N7O2 — CID 171074913

About N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide

N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide (PubChem CID 171074913) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide
• PubChem CID: 171074913
• Molecular Formula: C26H31N7O2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.25
• IUPAC Name: N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CC[C@H](N2CCC(n3ncc(-c4cc(OC)c5c(C#N)cnn5c4)c3C)CC2)C1
• InChI: InChI=1S/C26H31N7O2/c1-4-25(34)30-20-5-6-22(12-20)31-9-7-21(8-10-31)33-17(2)23(15-29-33)18-11-24(35-3)26-19(13-27)14-28-32(26)16-18/h4,11,14-16,20-22H,1,5-10,12H2,2-3H3,(H,30,34)/t20-,22-/m0/s1
• InChIKey: IAWGJOQPVFPFPB-UNMCSNQZSA-N
• XLogP: 3.25
• TPSA: 100.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide?

The IUPAC name of N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide (CID 171074913) is N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide?

The canonical SMILES for N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CC[C@H](N2CCC(n3ncc(-c4cc(OC)c5c(C#N)cnn5c4)c3C)CC2)C1.

What is the InChIKey of N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide?

The InChIKey is IAWGJOQPVFPFPB-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-4-25(34)30-20-5-6-22(12-20)31-9-7-21(8-10-31)33-17(2)23(15-29-33)18-11-24(35-3)26-19(13-27)14-28-32(26)16-18/h4,11,14-16,20-22H,1,5-10,12H2,2-3H3,(H,30,34)/t20-,22-/m0/s1.

What are the key properties of N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide?

N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide has a molecular weight of 473.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S)-3-[4-[4-(3-cyano-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidin-1-yl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 171074913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).