3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

C29H28F4N8O2 — CID 58588012

About 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58588012) has the molecular formula C29H28F4N8O2 and a molecular weight of 596.59 g/mol. Its IUPAC name is 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58588012
• Molecular Formula: C29H28F4N8O2
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.23
• IUPAC Name: 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1ncnc(-c2cccnc2Oc2cc(F)cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c2)n1
• InChI: InChI=1S/C29H28F4N8O2/c1-34-28-37-16-36-25(39-28)22-5-4-9-35-27(22)43-21-12-17(11-19(30)14-21)26(42)38-23-13-18(29(31,32)33)6-7-24(23)41(3)20-8-10-40(2)15-20/h4-7,9,11-14,16,20H,8,10,15H2,1-3H3,(H,38,42)(H,34,36,37,39)/t20-/m0/s1
• InChIKey: OVRMEYAFVXTRDB-FQEVSTJZSA-N
• XLogP: 5.32
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58588012) is 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncnc(-c2cccnc2Oc2cc(F)cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c2)n1.

What is the InChIKey of 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is OVRMEYAFVXTRDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F4N8O2/c1-34-28-37-16-36-25(39-28)22-5-4-9-35-27(22)43-21-12-17(11-19(30)14-21)26(42)38-23-13-18(29(31,32)33)6-7-24(23)41(3)20-8-10-40(2)15-20/h4-7,9,11-14,16,20H,8,10,15H2,1-3H3,(H,38,42)(H,34,36,37,39)/t20-/m0/s1.

What are the key properties of 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 596.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58588012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).