3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine

C26H26ClF2N5O2 — CID 58886622

About 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine (PubChem CID 58886622) has the molecular formula C26H26ClF2N5O2 and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine
• PubChem CID: 58886622
• Molecular Formula: C26H26ClF2N5O2
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine
• SMILES: C[C@@H]1CN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)C[C@H](C)O1
• InChI: InChI=1S/C26H26ClF2N5O2/c1-14-10-34(11-15(2)36-14)12-17-8-31-22-6-3-16(7-18(17)22)23-9-32-25(30)26(33-23)35-13-19-20(28)4-5-21(29)24(19)27/h3-9,14-15,31H,10-13H2,1-2H3,(H2,30,32)/t14-,15+
• InChIKey: YBOHYXLBMVMQBE-GASCZTMLSA-N
• XLogP: 5.33
• TPSA: 89.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine?

The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine (CID 58886622) is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine?

The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine is C[C@@H]1CN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)n4)cc23)C[C@H](C)O1.

What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine?

The InChIKey is YBOHYXLBMVMQBE-GASCZTMLSA-N. The full InChI is InChI=1S/C26H26ClF2N5O2/c1-14-10-34(11-15(2)36-14)12-17-8-31-22-6-3-16(7-18(17)22)23-9-32-25(30)26(33-23)35-13-19-20(28)4-5-21(29)24(19)27/h3-9,14-15,31H,10-13H2,1-2H3,(H2,30,32)/t14-,15+.

What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine?

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine has a molecular weight of 513.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-indol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 58886622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).