propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C29H35F2N5O3 — CID 166524671

About propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166524671) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 166524671
• Molecular Formula: C29H35F2N5O3
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• SMILES: C=CCCCC(F)(F)Cn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc([C@@H](C)N)nc21
• InChI: InChI=1S/C29H35F2N5O3/c1-7-8-9-12-29(30,31)16-36-23(14-19-10-11-21(18(4)32)33-26(19)36)27-34-22-13-20(28(37)39-17(2)3)15-24(38-6)25(22)35(27)5/h7,10-11,13-15,17-18H,1,8-9,12,16,32H2,2-6H3/t18-/m1/s1
• InChIKey: KWROXYDASUWIGE-GOSISDBHSA-N
• XLogP: 6.18
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166524671) is propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is C=CCCCC(F)(F)Cn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc([C@@H](C)N)nc21.

What is the InChIKey of propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The InChIKey is KWROXYDASUWIGE-GOSISDBHSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-7-8-9-12-29(30,31)16-36-23(14-19-10-11-21(18(4)32)33-26(19)36)27-34-22-13-20(28(37)39-17(2)3)15-24(38-6)25(22)35(27)5/h7,10-11,13-15,17-18H,1,8-9,12,16,32H2,2-6H3/t18-/m1/s1.

What are the key properties of propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166524671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).