1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea

C51H44Cl2F6N12O4 — CID 177194480

About 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea (PubChem CID 177194480) has the molecular formula C51H44Cl2F6N12O4 and a molecular weight of 1073.89 g/mol. Its IUPAC name is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 177194480
• Molecular Formula: C51H44Cl2F6N12O4
• Molecular Weight: 1073.89 g/mol
• Exact Mass: 1072.29
• IUPAC Name: 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cc3F)cc(C(F)(F)F)c2)CC1N1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cc3F)cc2F)CC1
• InChI: InChI=1S/C51H44Cl2F6N12O4/c1-68-12-15-71(32-19-29(51(57,58)59)18-31(20-32)65-50(73)67-41-7-5-34(23-39(41)56)75-43-9-11-61-48-46(43)36(53)25-63-48)27-44(68)70-16-13-69(14-17-70)26-28-2-3-30(21-37(28)54)64-49(72)66-40-6-4-33(22-38(40)55)74-42-8-10-60-47-45(42)35(52)24-62-47/h2-11,18-25,44H,12-17,26-27H2,1H3,(H,60,62)(H,61,63)(H2,64,66,72)(H2,65,67,73)
• InChIKey: IEAUIGQNMRIXTM-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 171.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.89
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea (CID 177194480) is 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea is CN1CCN(c2cc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cc3F)cc(C(F)(F)F)c2)CC1N1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cc3F)cc2F)CC1.

What is the InChIKey of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea?

The InChIKey is IEAUIGQNMRIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44Cl2F6N12O4/c1-68-12-15-71(32-19-29(51(57,58)59)18-31(20-32)65-50(73)67-41-7-5-34(23-39(41)56)75-43-9-11-61-48-46(43)36(53)25-63-48)27-44(68)70-16-13-69(14-17-70)26-28-2-3-30(21-37(28)54)64-49(72)66-40-6-4-33(22-38(40)55)74-42-8-10-60-47-45(42)35(52)24-62-47/h2-11,18-25,44H,12-17,26-27H2,1H3,(H,60,62)(H,61,63)(H2,64,66,72)(H2,65,67,73).

What are the key properties of 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea?

1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 1073.89 g/mol, XLogP of 11.95, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]-3-[3-[3-[4-[[4-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamoylamino]-2-fluorophenyl]methyl]piperazin-1-yl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 177194480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).