2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate

C38H40Cl2FN5O5 — CID 175130401

About 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate

2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate (PubChem CID 175130401) has the molecular formula C38H40Cl2FN5O5 and a molecular weight of 736.67 g/mol. Its IUPAC name is 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate
• PubChem CID: 175130401
• Molecular Formula: C38H40Cl2FN5O5
• Molecular Weight: 736.67 g/mol
• Exact Mass: 735.24
• IUPAC Name: 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate
• SMILES: COc1cc(OC2CCc3c(-c4cccc(NC(=O)c5nc6c(n5C)CCN(C(C)COC(=O)C5CC5)C6)c4Cl)cccc32)c(Cl)c(F)c1CN
• InChI: InChI=1S/C38H40Cl2FN5O5/c1-20(19-50-38(48)21-10-11-21)46-15-14-29-28(18-46)43-36(45(29)2)37(47)44-27-9-5-8-25(33(27)39)22-6-4-7-24-23(22)12-13-30(24)51-32-16-31(49-3)26(17-42)35(41)34(32)40/h4-9,16,20-21,30H,10-15,17-19,42H2,1-3H3,(H,44,47)
• InChIKey: GYFBQXDNNGRBDK-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate?

The IUPAC name of 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate (CID 175130401) is 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate.

What is the SMILES notation for 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate?

The canonical SMILES for 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate is COc1cc(OC2CCc3c(-c4cccc(NC(=O)c5nc6c(n5C)CCN(C(C)COC(=O)C5CC5)C6)c4Cl)cccc32)c(Cl)c(F)c1CN.

What is the InChIKey of 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate?

The InChIKey is GYFBQXDNNGRBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2FN5O5/c1-20(19-50-38(48)21-10-11-21)46-15-14-29-28(18-46)43-36(45(29)2)37(47)44-27-9-5-8-25(33(27)39)22-6-4-7-24-23(22)12-13-30(24)51-32-16-31(49-3)26(17-42)35(41)34(32)40/h4-9,16,20-21,30H,10-15,17-19,42H2,1-3H3,(H,44,47).

What are the key properties of 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate?

2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate has a molecular weight of 736.67 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[1-[4-(aminomethyl)-2-chloro-3-fluoro-5-methoxyphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propyl cyclopropanecarboxylate is sourced from PubChem (CID 175130401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).