1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide

C27H32F4N8O2 — CID 175459756

About 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (PubChem CID 175459756) has the molecular formula C27H32F4N8O2 and a molecular weight of 576.60 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 175459756
• Molecular Formula: C27H32F4N8O2
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.26
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
• SMILES: CN1CC[C@@H](F)[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cnn(C(C)(C)C)c4)n2)n3C(F)C(F)F)C1
• InChI: InChI=1S/C27H32F4N8O2/c1-27(2,3)38-13-15(11-33-38)26(40)32-12-22-35-25(36-41-22)21-10-16-18(34-19-14-37(4)9-8-17(19)28)6-5-7-20(16)39(21)24(31)23(29)30/h5-7,10-11,13,17,19,23-24,34H,8-9,12,14H2,1-4H3,(H,32,40)/t17-,19+,24?/m1/s1
• InChIKey: RPLFECBNYOUJFA-HJZDTSKPSA-N
• XLogP: 4.76
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (CID 175459756) is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is CN1CC[C@@H](F)[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cnn(C(C)(C)C)c4)n2)n3C(F)C(F)F)C1.

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

The InChIKey is RPLFECBNYOUJFA-HJZDTSKPSA-N. The full InChI is InChI=1S/C27H32F4N8O2/c1-27(2,3)38-13-15(11-33-38)26(40)32-12-22-35-25(36-41-22)21-10-16-18(34-19-14-37(4)9-8-17(19)28)6-5-7-20(16)39(21)24(31)23(29)30/h5-7,10-11,13,17,19,23-24,34H,8-9,12,14H2,1-4H3,(H,32,40)/t17-,19+,24?/m1/s1.

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

1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-4-fluoro-1-methylpiperidin-3-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 175459756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).