tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C30H35BrN6O3 — CID 129205820

About tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 129205820) has the molecular formula C30H35BrN6O3 and a molecular weight of 607.55 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 129205820
• Molecular Formula: C30H35BrN6O3
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.20
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: Cn1c(-c2cc3c(Br)ccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccc21
• InChI: InChI=1S/C30H35BrN6O3/c1-30(2,3)40-29(39)33-20-6-5-13-36(17-20)28(38)19-9-10-24-23(14-19)34-27(35(24)4)25-15-21-22(31)11-12-32-26(21)37(25)16-18-7-8-18/h9-12,14-15,18,20H,5-8,13,16-17H2,1-4H3,(H,33,39)/t20-/m1/s1
• InChIKey: VBUWYJGLKFXHSI-HXUWFJFHSA-N
• XLogP: 5.89
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 129205820) is tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is Cn1c(-c2cc3c(Br)ccnc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccc21.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is VBUWYJGLKFXHSI-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35BrN6O3/c1-30(2,3)40-29(39)33-20-6-5-13-36(17-20)28(38)19-9-10-24-23(14-19)34-27(35(24)4)25-15-21-22(31)11-12-32-26(21)37(25)16-18-7-8-18/h9-12,14-15,18,20H,5-8,13,16-17H2,1-4H3,(H,33,39)/t20-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 607.55 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[4-bromo-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 129205820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).