N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide

C₂₅H₂₃ClF₂N₆O₂ — CID 130303770

About N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide

N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide (PubChem CID 130303770) has the molecular formula C₂₅H₂₃ClF₂N₆O₂ and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide
• PubChem CID: 130303770
• Molecular Formula: C₂₅H₂₃ClF₂N₆O₂
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide
• SMILES: COc1cccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(Cl)cc45)ncc3F)C2)n1
• InChI: InChI=1S/C25H23ClF2N6O2/c1-36-21-7-3-6-20(33-21)25(35)32-15-5-2-4-14(10-15)31-24-19(28)12-30-23(34-24)17-11-29-22-16(17)8-13(26)9-18(22)27/h3,6-9,11-12,14-15,29H,2,4-5,10H2,1H3,(H,32,35)(H,30,31,34)/t14-,15+/m0/s1
• InChIKey: ACANMSHDGILLOH-LSDHHAIUSA-N
• XLogP: 5.11
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide (CID 130303770) is N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide is COc1cccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(Cl)cc45)ncc3F)C2)n1.

What is the InChIKey of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide?

The InChIKey is ACANMSHDGILLOH-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c1-36-21-7-3-6-20(33-21)25(35)32-15-5-2-4-14(10-15)31-24-19(28)12-30-23(34-24)17-11-29-22-16(17)8-13(26)9-18(22)27/h3,6-9,11-12,14-15,29H,2,4-5,10H2,1H3,(H,32,35)(H,30,31,34)/t14-,15+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide?

N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide has a molecular weight of 512.95 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-6-methoxypyridine-2-carboxamide is sourced from PubChem (CID 130303770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130303770 — identifiers, structure, computed properties (public domain)

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