[(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate

C32H37FN6O4 — CID 175796059

About [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate

[(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate (PubChem CID 175796059) has the molecular formula C32H37FN6O4 and a molecular weight of 588.68 g/mol. Its IUPAC name is [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate
• PubChem CID: 175796059
• Molecular Formula: C32H37FN6O4
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.29
• IUPAC Name: [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate
• SMILES: CC(=O)c1ccc2cc(-c3nn4cc(C(=O)N5C[C@H](F)C[C@@H](OC(N)=O)C5C(C)(C)C)ccc4c3C)n(CC3CC3)c2n1
• InChI: InChI=1S/C32H37FN6O4/c1-17-24-11-9-21(30(41)38-16-22(33)13-26(43-31(34)42)28(38)32(3,4)5)15-39(24)36-27(17)25-12-20-8-10-23(18(2)40)35-29(20)37(25)14-19-6-7-19/h8-12,15,19,22,26,28H,6-7,13-14,16H2,1-5H3,(H2,34,42)/t22-,26-,28?/m1/s1
• InChIKey: IDYRKKGSKAXBBJ-AEOYYKEHSA-N
• XLogP: 5.33
• TPSA: 124.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate?

The IUPAC name of [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate (CID 175796059) is [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate.

What is the SMILES notation for [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate?

The canonical SMILES for [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate is CC(=O)c1ccc2cc(-c3nn4cc(C(=O)N5C[C@H](F)C[C@@H](OC(N)=O)C5C(C)(C)C)ccc4c3C)n(CC3CC3)c2n1.

What is the InChIKey of [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate?

The InChIKey is IDYRKKGSKAXBBJ-AEOYYKEHSA-N. The full InChI is InChI=1S/C32H37FN6O4/c1-17-24-11-9-21(30(41)38-16-22(33)13-26(43-31(34)42)28(38)32(3,4)5)15-39(24)36-27(17)25-12-20-8-10-23(18(2)40)35-29(20)37(25)14-19-6-7-19/h8-12,15,19,22,26,28H,6-7,13-14,16H2,1-5H3,(H2,34,42)/t22-,26-,28?/m1/s1.

What are the key properties of [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate?

[(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate has a molecular weight of 588.68 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate is sourced from PubChem (CID 175796059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).