Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate

C₃₃H₄₁FN₈O₃ — CID 156829830

About Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate

Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 156829830) has the molecular formula C₃₃H₄₁FN₈O₃ and a molecular weight of 616.74 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
• PubChem CID: 156829830
• Molecular Formula: C₃₃H₄₁FN₈O₃
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.33
• IUPAC Name: methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C1CCN(c2ccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c3n2)CC1
• InChI: InChI=1S/C33H41FN8O3/c1-20-27-8-6-23(32(43)40-18-24(34)15-25(35)19-40)17-42(27)37-30(20)28-14-22-7-9-29(36-31(22)41(28)16-21-4-5-21)39-12-10-26(11-13-39)38(2)33(44)45-3/h6-9,14,17,21,24-26H,4-5,10-13,15-16,18-19,35H2,1-3H3/t24-,25-/m1/s1
• InChIKey: VJJYSBQMFWNUOJ-JWQCQUIFSA-N
• XLogP: 4.25
• TPSA: 114.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

The IUPAC name of Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate (CID 156829830) is methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate.

What is the SMILES notation for Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

The canonical SMILES for Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)C1CCN(c2ccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c3n2)CC1.

What is the InChIKey of Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

The InChIKey is VJJYSBQMFWNUOJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H41FN8O3/c1-20-27-8-6-23(32(43)40-18-24(34)15-25(35)19-40)17-42(27)37-30(20)28-14-22-7-9-29(36-31(22)41(28)16-21-4-5-21)39-12-10-26(11-13-39)38(2)33(44)45-3/h6-9,14,17,21,24-26H,4-5,10-13,15-16,18-19,35H2,1-3H3/t24-,25-/m1/s1.

What are the key properties of Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?

Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 616.74 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 156829830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156829830 — identifiers, structure, computed properties (public domain)

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