N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide

C26H26F5N7O2 — CID 130340112

About N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide

N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide (PubChem CID 130340112) has the molecular formula C26H26F5N7O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
• PubChem CID: 130340112
• Molecular Formula: C26H26F5N7O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1nccc(-c2c[nH]c3c(F)c(C(F)(F)F)c(F)cc23)n1
• InChI: InChI=1S/C26H26F5N7O2/c1-37(2)7-8-38(3)20-11-21(40-4)19(10-18(20)34-13-39)36-25-32-6-5-17(35-25)15-12-33-24-14(15)9-16(27)22(23(24)28)26(29,30)31/h5-6,9-13,33H,7-8H2,1-4H3,(H,34,39)(H,32,35,36)
• InChIKey: IQPNXGHADPBXSW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

The IUPAC name of N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide (CID 130340112) is N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide.

What is the SMILES notation for N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

The canonical SMILES for N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide is COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1nccc(-c2c[nH]c3c(F)c(C(F)(F)F)c(F)cc23)n1.

What is the InChIKey of N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

The InChIKey is IQPNXGHADPBXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N7O2/c1-37(2)7-8-38(3)20-11-21(40-4)19(10-18(20)34-13-39)36-25-32-6-5-17(35-25)15-12-33-24-14(15)9-16(27)22(23(24)28)26(29,30)31/h5-6,9-13,33H,7-8H2,1-4H3,(H,34,39)(H,32,35,36).

What are the key properties of N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide has a molecular weight of 563.53 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide is sourced from PubChem (CID 130340112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).