[(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid

C20H30BrN5O3 — CID 67081674

About [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid

[(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid (PubChem CID 67081674) has the molecular formula C20H30BrN5O3 and a molecular weight of 468.40 g/mol. Its IUPAC name is [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid
• PubChem CID: 67081674
• Molecular Formula: C20H30BrN5O3
• Molecular Weight: 468.40 g/mol
• Exact Mass: 467.15
• IUPAC Name: [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid
• SMILES: CO[C@H](C)CNc1c[nH]c2ncc(Br)c(N3CC[C@@H](N(C(=O)O)C(C)(C)C)C3)c12
• InChI: InChI=1S/C20H30BrN5O3/c1-12(29-5)8-22-15-10-24-18-16(15)17(14(21)9-23-18)25-7-6-13(11-25)26(19(27)28)20(2,3)4/h9-10,12-13,22H,6-8,11H2,1-5H3,(H,23,24)(H,27,28)/t12-,13-/m1/s1
• InChIKey: NHPWORXIBNVHAJ-CHWSQXEVSA-N
• XLogP: 4.13
• TPSA: 93.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.40
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid?

The IUPAC name of [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid (CID 67081674) is [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid is CO[C@H](C)CNc1c[nH]c2ncc(Br)c(N3CC[C@@H](N(C(=O)O)C(C)(C)C)C3)c12.

What is the InChIKey of [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid?

The InChIKey is NHPWORXIBNVHAJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H30BrN5O3/c1-12(29-5)8-22-15-10-24-18-16(15)17(14(21)9-23-18)25-7-6-13(11-25)26(19(27)28)20(2,3)4/h9-10,12-13,22H,6-8,11H2,1-5H3,(H,23,24)(H,27,28)/t12-,13-/m1/s1.

What are the key properties of [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid?

[(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 468.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[5-bromo-3-[[(2R)-2-methoxypropyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67081674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).