5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide

C27H29FN8O2 — CID 137445111

About 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide

5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137445111) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 137445111
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: CC(c1nc(C(=O)N[C@@H]2CC[C@H](F)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)no1)C1CC1
• InChI: InChI=1S/C27H29FN8O2/c1-15(16-3-4-16)26-34-24(35-38-26)25(37)32-23-8-6-19(28)12-18-11-17(5-7-21(18)23)22-9-10-29-27(33-22)31-20-13-30-36(2)14-20/h5,7,9-11,13-16,19,23H,3-4,6,8,12H2,1-2H3,(H,32,37)(H,29,31,33)/t15?,19-,23+/m0/s1
• InChIKey: BTBVABDPVORNHS-OXXVNFPCSA-N
• XLogP: 4.66
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide (CID 137445111) is 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide is CC(c1nc(C(=O)N[C@@H]2CC[C@H](F)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)no1)C1CC1.

What is the InChIKey of 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is BTBVABDPVORNHS-OXXVNFPCSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-15(16-3-4-16)26-34-24(35-38-26)25(37)32-23-8-6-19(28)12-18-11-17(5-7-21(18)23)22-9-10-29-27(33-22)31-20-13-30-36(2)14-20/h5,7,9-11,13-16,19,23H,3-4,6,8,12H2,1-2H3,(H,32,37)(H,29,31,33)/t15?,19-,23+/m0/s1.

What are the key properties of 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide?

5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137445111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).