tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C30H32ClN5O3 — CID 162382424

About tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162382424) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 162382424
• Molecular Formula: C30H32ClN5O3
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@H](n2cc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(Cl)nccc32)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H32ClN5O3/c1-30(2,3)39-29(37)35-16-22(14-23(35)17-38-4)34-15-20(27-26(34)11-12-32-28(27)31)7-5-19-6-10-25-24(13-19)33-18-36(25)21-8-9-21/h6,10-13,15,18,21-23H,8-9,14,16-17H2,1-4H3/t22-,23+/m0/s1
• InChIKey: HAZKXLFMILZAPO-XZOQPEGZSA-N
• XLogP: 5.97
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162382424) is tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@H](n2cc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(Cl)nccc32)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is HAZKXLFMILZAPO-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-30(2,3)39-29(37)35-16-22(14-23(35)17-38-4)34-15-20(27-26(34)11-12-32-28(27)31)7-5-19-6-10-25-24(13-19)33-18-36(25)21-8-9-21/h6,10-13,15,18,21-23H,8-9,14,16-17H2,1-4H3/t22-,23+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 546.07 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[4-chloro-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrrolo[3,2-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162382424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).