1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

C26H31F4N9O2 — CID 171531955

About 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide

1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (PubChem CID 171531955) has the molecular formula C26H31F4N9O2 and a molecular weight of 577.59 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• PubChem CID: 171531955
• Molecular Formula: C26H31F4N9O2
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.25
• IUPAC Name: 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
• SMILES: CN1CC[C@@H](Nc2cncc3c(CC(F)(F)F)c(-c4noc(CNC(=O)c5ccn(C(C)(C)C)c5)n4)nn23)[C@@H](F)C1
• InChI: InChI=1S/C26H31F4N9O2/c1-25(2,3)38-8-5-15(13-38)24(40)32-12-21-34-23(36-41-21)22-16(9-26(28,29)30)19-10-31-11-20(39(19)35-22)33-18-6-7-37(4)14-17(18)27/h5,8,10-11,13,17-18,33H,6-7,9,12,14H2,1-4H3,(H,32,40)/t17-,18+/m0/s1
• InChIKey: ZWBHPSXMXMNPPN-ZWKOTPCHSA-N
• XLogP: 3.82
• TPSA: 118.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide (CID 171531955) is 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is CN1CC[C@@H](Nc2cncc3c(CC(F)(F)F)c(-c4noc(CNC(=O)c5ccn(C(C)(C)C)c5)n4)nn23)[C@@H](F)C1.

What is the InChIKey of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

The InChIKey is ZWBHPSXMXMNPPN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H31F4N9O2/c1-25(2,3)38-8-5-15(13-38)24(40)32-12-21-34-23(36-41-21)22-16(9-26(28,29)30)19-10-31-11-20(39(19)35-22)33-18-6-7-37(4)14-17(18)27/h5,8,10-11,13,17-18,33H,6-7,9,12,14H2,1-4H3,(H,32,40)/t17-,18+/m0/s1.

What are the key properties of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide?

1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 171531955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).