1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea

C26H19F4N7O — CID 11620604

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea (PubChem CID 11620604) has the molecular formula C26H19F4N7O and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
• PubChem CID: 11620604
• Molecular Formula: C26H19F4N7O
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.16
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc(Nc2ncccn2)c1
• InChI: InChI=1S/C26H19F4N7O/c27-19-6-5-17(26(28,29)30)14-21(19)35-25(38)34-20-3-1-4-22-18(20)8-12-37(22)15-16-7-11-31-23(13-16)36-24-32-9-2-10-33-24/h1-14H,15H2,(H2,34,35,38)(H,31,32,33,36)
• InChIKey: OTJVAGGOOFFPEA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea (CID 11620604) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea.

What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea is O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1cccc2c1ccn2Cc1ccnc(Nc2ncccn2)c1.

What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?

The InChIKey is OTJVAGGOOFFPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O/c27-19-6-5-17(26(28,29)30)14-21(19)35-25(38)34-20-3-1-4-22-18(20)8-12-37(22)15-16-7-11-31-23(13-16)36-24-32-9-2-10-33-24/h1-14H,15H2,(H2,34,35,38)(H,31,32,33,36).

What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea?

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea has a molecular weight of 521.48 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]methyl]indol-4-yl]urea is sourced from PubChem (CID 11620604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).