5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide

C27H31FN6O2 — CID 158790760

About 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide

5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide (PubChem CID 158790760) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 158790760
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide
• SMILES: C[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccn(C)c2)n1
• InChI: InChI=1S/C27H31FN6O2/c1-16-18(13-23(35)21-8-7-19(12-22(21)28)17-5-6-17)4-3-10-34(16)24-14-30-25(26(29)36)27(32-24)31-20-9-11-33(2)15-20/h7-9,11-12,14-18H,3-6,10,13H2,1-2H3,(H2,29,36)(H,31,32)/t16-,18+/m1/s1
• InChIKey: KTYGCUPDXLKLPF-AEFFLSMTSA-N
• XLogP: 4.55
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide (CID 158790760) is 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide is C[C@@H]1[C@H](CC(=O)c2ccc(C3CC3)cc2F)CCCN1c1cnc(C(N)=O)c(Nc2ccn(C)c2)n1.

What is the InChIKey of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide?

The InChIKey is KTYGCUPDXLKLPF-AEFFLSMTSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-16-18(13-23(35)21-8-7-19(12-22(21)28)17-5-6-17)4-3-10-34(16)24-14-30-25(26(29)36)27(32-24)31-20-9-11-33(2)15-20/h7-9,11-12,14-18H,3-6,10,13H2,1-2H3,(H2,29,36)(H,31,32)/t16-,18+/m1/s1.

What are the key properties of 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide?

5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 158790760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).