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

C₂₃H₂₀ClF₂N₇O — CID 130303774

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

N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide (PubChem CID 130303774) has the molecular formula C₂₃H₂₀ClF₂N₇O and a molecular weight of 483.91 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]pyrazine-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]pyrazine-2-carboxamide
• PubChem CID: 130303774
• Molecular Formula: C₂₃H₂₀ClF₂N₇O
• Molecular Weight: 483.91 g/mol
• Exact Mass: 483.14
• IUPAC Name: N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide
• SMILES: O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cnccn1
• InChI: InChI=1S/C23H20ClF2N7O/c24-12-6-15-16(9-29-20(15)17(25)7-12)21-30-10-18(26)22(33-21)31-13-2-1-3-14(8-13)32-23(34)19-11-27-4-5-28-19/h4-7,9-11,13-14,29H,1-3,8H2,(H,32,34)(H,30,31,33)/t13-,14+/m0/s1
• InChIKey: AOTYCWSODVNTOH-UONOGXRCSA-N
• XLogP: 4.50
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.91
LogP ≤ 5	4.50
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]pyrazine-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]pyrazine-2-carboxamide (CID 130303774) is N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-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]pyrazine-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]pyrazine-2-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cnccn1.

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

The InChIKey is AOTYCWSODVNTOH-UONOGXRCSA-N. The full InChI is InChI=1S/C23H20ClF2N7O/c24-12-6-15-16(9-29-20(15)17(25)7-12)21-30-10-18(26)22(33-21)31-13-2-1-3-14(8-13)32-23(34)19-11-27-4-5-28-19/h4-7,9-11,13-14,29H,1-3,8H2,(H,32,34)(H,30,31,33)/t13-,14+/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]pyrazine-2-carboxamide?

N-[(1R,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrazine-2-carboxamide has a molecular weight of 483.91 g/mol, XLogP of 4.50, 5 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]pyrazine-2-carboxamide is sourced from PubChem (CID 130303774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130303774 — identifiers, structure, computed properties (public domain)

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