4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C26H25ClFN5O4 — CID 11283899

About 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 11283899) has the molecular formula C26H25ClFN5O4 and a molecular weight of 525.97 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 11283899
• Molecular Formula: C26H25ClFN5O4
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.16
• IUPAC Name: 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2cc(F)c3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
• InChI: InChI=1S/C26H25ClFN5O4/c1-29-25(34)22-12-17(7-8-30-22)36-18-11-20(28)24-21(13-18)32-26(37-24)31-15-5-6-19(27)23(10-15)35-14-16-4-3-9-33(16)2/h5-8,10-13,16H,3-4,9,14H2,1-2H3,(H,29,34)(H,31,32)/t16-/m0/s1
• InChIKey: QLSXSSVKJHMGDQ-INIZCTEOSA-N
• XLogP: 5.38
• TPSA: 101.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 11283899) is 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc(F)c3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1.

What is the InChIKey of 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

The InChIKey is QLSXSSVKJHMGDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25ClFN5O4/c1-29-25(34)22-12-17(7-8-30-22)36-18-11-20(28)24-21(13-18)32-26(37-24)31-15-5-6-19(27)23(10-15)35-14-16-4-3-9-33(16)2/h5-8,10-13,16H,3-4,9,14H2,1-2H3,(H,29,34)(H,31,32)/t16-/m0/s1.

What are the key properties of 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 525.97 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-chloro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-7-fluoro-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11283899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).