3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C78H58Cl3F5N10O7 — CID 160572586

About 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 160572586) has the molecular formula C78H58Cl3F5N10O7 and a molecular weight of 1448.73 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 160572586
• Molecular Formula: C78H58Cl3F5N10O7
• Molecular Weight: 1448.73 g/mol
• Exact Mass: 1446.35
• IUPAC Name: 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: COc1ccc(-c2cc3c(N(C(=O)c4ccc(F)c(Cl)c4)C(=O)c4ccc(F)c(Cl)c4)ccnc3[nH]2)cc1.COc1ccc(-c2cc3c(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccnc3[nH]2)cc1.COc1ccc(CNc2ccnc3[nH]c(-c4cccc(OCc5ccccc5)c4)cc23)cc1
• InChI: InChI=1S/C28H17Cl2F2N3O3.C28H25N3O2.C22H16ClF3N4O2/c1-38-18-6-2-15(3-7-18)24-14-19-25(10-11-33-26(19)34-24)35(27(36)16-4-8-22(31)20(29)12-16)28(37)17-5-9-23(32)21(30)13-17;1-32-23-12-10-20(11-13-23)18-30-26-14-15-29-28-25(26)17-27(31-28)22-8-5-9-24(16-22)33-19-21-6-3-2-4-7-21;1-32-14-5-2-12(3-6-14)19-11-15-18(8-9-27-20(15)29-19)30-21(31)28-13-4-7-17(23)16(10-13)22(24,25)26/h2-14H,1H3,(H,33,34);2-17H,18-19H2,1H3,(H2,29,30,31);2-11H,1H3,(H3,27,28,29,30,31)
• InChIKey: RASWMXHKFRFMCQ-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 213.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.73
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 160572586) is 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is COc1ccc(-c2cc3c(N(C(=O)c4ccc(F)c(Cl)c4)C(=O)c4ccc(F)c(Cl)c4)ccnc3[nH]2)cc1.COc1ccc(-c2cc3c(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccnc3[nH]2)cc1.COc1ccc(CNc2ccnc3[nH]c(-c4cccc(OCc5ccccc5)c4)cc23)cc1.

What is the InChIKey of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is RASWMXHKFRFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2F2N3O3.C28H25N3O2.C22H16ClF3N4O2/c1-38-18-6-2-15(3-7-18)24-14-19-25(10-11-33-26(19)34-24)35(27(36)16-4-8-22(31)20(29)12-16)28(37)17-5-9-23(32)21(30)13-17;1-32-23-12-10-20(11-13-23)18-30-26-14-15-29-28-25(26)17-27(31-28)22-8-5-9-24(16-22)33-19-21-6-3-2-4-7-21;1-32-14-5-2-12(3-6-14)19-11-15-18(8-9-27-20(15)29-19)30-21(31)28-13-4-7-17(23)16(10-13)22(24,25)26/h2-14H,1H3,(H,33,34);2-17H,18-19H2,1H3,(H2,29,30,31);2-11H,1H3,(H3,27,28,29,30,31).

What are the key properties of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1448.73 g/mol, XLogP of 20.30, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]urea;N-[(4-methoxyphenyl)methyl]-2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 160572586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).