tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate

C27H32FN7O3 — CID 71279681

About tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate

tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate (PubChem CID 71279681) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate
• PubChem CID: 71279681
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate
• SMILES: Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCC(NC(=O)OC(C)(C)C)CC4)c3n2)c2ccc(F)cc21
• InChI: InChI=1S/C27H32FN7O3/c1-26(2,3)38-25(37)31-16-8-10-27(4,11-9-16)33-24(36)18-13-29-23-22(18)32-19(14-30-23)21-17-7-6-15(28)12-20(17)35(5)34-21/h6-7,12-14,16H,8-11H2,1-5H3,(H,29,30)(H,31,37)(H,33,36)
• InChIKey: ZUNVRGRHTYFTQJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate (CID 71279681) is tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate is Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCC(NC(=O)OC(C)(C)C)CC4)c3n2)c2ccc(F)cc21.

What is the InChIKey of tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate?

The InChIKey is ZUNVRGRHTYFTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-26(2,3)38-25(37)31-16-8-10-27(4,11-9-16)33-24(36)18-13-29-23-22(18)32-19(14-30-23)21-17-7-6-15(28)12-20(17)35(5)34-21/h6-7,12-14,16H,8-11H2,1-5H3,(H,29,30)(H,31,37)(H,33,36).

What are the key properties of tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate?

tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate has a molecular weight of 521.60 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylcyclohexyl]carbamate is sourced from PubChem (CID 71279681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).