N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

C30H30ClFN6O2 — CID 58396684

About N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (PubChem CID 58396684) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
• PubChem CID: 58396684
• Molecular Formula: C30H30ClFN6O2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.21
• IUPAC Name: N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)c2)n1
• InChI: InChI=1S/C30H30ClFN6O2/c1-4-28-33-14-11-25(35-28)22-6-5-13-34-30(22)40-21-8-9-24(32)23(17-21)29(39)36-26-16-19(31)7-10-27(26)38(3)20-12-15-37(2)18-20/h5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,36,39)/t20-/m1/s1
• InChIKey: MLZGIQXNGZDKQR-HXUWFJFHSA-N
• XLogP: 6.08
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

The IUPAC name of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (CID 58396684) is N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

What is the SMILES notation for N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

The canonical SMILES for N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)c2)n1.

What is the InChIKey of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

The InChIKey is MLZGIQXNGZDKQR-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-4-28-33-14-11-25(35-28)22-6-5-13-34-30(22)40-21-8-9-24(32)23(17-21)29(39)36-26-16-19(31)7-10-27(26)38(3)20-12-15-37(2)18-20/h5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,36,39)/t20-/m1/s1.

What are the key properties of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide has a molecular weight of 561.06 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is sourced from PubChem (CID 58396684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).