[(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

C33H33FN6O — CID 159322344

About [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

[(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 159322344) has the molecular formula C33H33FN6O and a molecular weight of 548.67 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
• PubChem CID: 159322344
• Molecular Formula: C33H33FN6O
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.27
• IUPAC Name: [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
• SMILES: C=C(c1cnn(C)c1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1
• InChI: InChI=1S/C33H33FN6O/c1-21-12-13-35-30(14-21)32(41)33-16-23-18-37-40(28-8-5-26(34)6-9-28)31(23)15-25(33)4-7-29(17-33)39(27-10-11-27)22(2)24-19-36-38(3)20-24/h5-6,8-9,12-15,18-20,27,29H,2,4,7,10-11,16-17H2,1,3H3/t29-,33-/m0/s1
• InChIKey: LOMFFZBRQWYXJK-ZQAZVOLISA-N
• XLogP: 5.94
• TPSA: 68.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 159322344) is [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

What is the SMILES notation for [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is C=C(c1cnn(C)c1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.

What is the InChIKey of [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The InChIKey is LOMFFZBRQWYXJK-ZQAZVOLISA-N. The full InChI is InChI=1S/C33H33FN6O/c1-21-12-13-35-30(14-21)32(41)33-16-23-18-37-40(28-8-5-26(34)6-9-28)31(23)15-25(33)4-7-29(17-33)39(27-10-11-27)22(2)24-19-36-38(3)20-24/h5-6,8-9,12-15,18-20,27,29H,2,4,7,10-11,16-17H2,1,3H3/t29-,33-/m0/s1.

What are the key properties of [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

[(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 548.67 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 159322344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).