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

C26H25ClF3N7O2 — CID 166090611

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

1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 166090611) has the molecular formula C26H25ClF3N7O2 and a molecular weight of 559.98 g/mol. Its IUPAC name is 1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 166090611
• Molecular Formula: C26H25ClF3N7O2
• Molecular Weight: 559.98 g/mol
• Exact Mass: 559.17
• IUPAC Name: 1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C26H25ClF3N7O2/c1-36-8-10-37(11-9-36)15-16-2-3-17(12-19(16)26(28,29)30)34-25(38)35-22-5-4-18(13-32-22)39-21-6-7-31-24-23(21)20(27)14-33-24/h2-7,12-14H,8-11,15H2,1H3,(H,31,33)(H2,32,34,35,38)
• InChIKey: VELABIHFLYHJJP-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 166090611) is 1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc5[nH]cc(Cl)c45)cn3)cc2C(F)(F)F)CC1.

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

The InChIKey is VELABIHFLYHJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O2/c1-36-8-10-37(11-9-36)15-16-2-3-17(12-19(16)26(28,29)30)34-25(38)35-22-5-4-18(13-32-22)39-21-6-7-31-24-23(21)20(27)14-33-24/h2-7,12-14H,8-11,15H2,1H3,(H,31,33)(H2,32,34,35,38).

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

1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 559.98 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166090611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).