1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

C80H70Cl3F9N14O6 — CID 157385804

About 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 157385804) has the molecular formula C80H70Cl3F9N14O6 and a molecular weight of 1600.87 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
• PubChem CID: 157385804
• Molecular Formula: C80H70Cl3F9N14O6
• Molecular Weight: 1600.87 g/mol
• Exact Mass: 1598.45
• IUPAC Name: 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
• SMILES: COc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(N)c23)c1.COc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c23)c1.Nc1nccc2[nH]cc(-c3cccc(OCc4ccccc4)c3)c12
• InChI: InChI=1S/C34H28Cl2F6N6O3.C26H25ClF3N5O2.C20H17N3O/c1-51-22-6-4-5-19(15-22)23-18-48(14-3-2-12-44-31(49)45-20-7-9-26(35)24(16-20)33(37,38)39)28-11-13-43-30(29(23)28)47-32(50)46-21-8-10-27(36)25(17-21)34(40,41)42;1-37-18-6-4-5-16(13-18)19-15-35(22-9-11-32-24(31)23(19)22)12-3-2-10-33-25(36)34-17-7-8-21(27)20(14-17)26(28,29)30;21-20-19-17(12-23-18(19)9-10-22-20)15-7-4-8-16(11-15)24-13-14-5-2-1-3-6-14/h4-11,13,15-18H,2-3,12,14H2,1H3,(H2,44,45,49)(H2,43,46,47,50);4-9,11,13-15H,2-3,10,12H2,1H3,(H2,31,32)(H2,33,34,36);1-12,23H,13H2,(H2,21,22)
• InChIKey: BLKJBMGIDGYLRS-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 267.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1600.87
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?

The IUPAC name of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 157385804) is 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.

What is the SMILES notation for 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?

The canonical SMILES for 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is COc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(N)c23)c1.COc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c23)c1.Nc1nccc2[nH]cc(-c3cccc(OCc4ccccc4)c3)c12.

What is the InChIKey of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?

The InChIKey is BLKJBMGIDGYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F6N6O3.C26H25ClF3N5O2.C20H17N3O/c1-51-22-6-4-5-19(15-22)23-18-48(14-3-2-12-44-31(49)45-20-7-9-26(35)24(16-20)33(37,38)39)28-11-13-43-30(29(23)28)47-32(50)46-21-8-10-27(36)25(17-21)34(40,41)42;1-37-18-6-4-5-16(13-18)19-15-35(22-9-11-32-24(31)23(19)22)12-3-2-10-33-25(36)34-17-7-8-21(27)20(14-17)26(28,29)30;21-20-19-17(12-23-18(19)9-10-22-20)15-7-4-8-16(11-15)24-13-14-5-2-1-3-6-14/h4-11,13,15-18H,2-3,12,14H2,1H3,(H2,44,45,49)(H2,43,46,47,50);4-9,11,13-15H,2-3,10,12H2,1H3,(H2,31,32)(H2,33,34,36);1-12,23H,13H2,(H2,21,22).

What are the key properties of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?

1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 1600.87 g/mol, XLogP of 21.26, 22 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 157385804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).