trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide

C30H29FN4O2 — CID 1052107

About trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 1052107) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
• PubChem CID: 1052107
• Molecular Formula: C30H29FN4O2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.23
• IUPAC Name: trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
• SMILES: CC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)[C@H]1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C30H29FN4O2/c1-20(2)34(30(37)26-17-25(26)21-9-5-3-6-10-21)19-29(36)32-28-18-27(22-11-7-4-8-12-22)33-35(28)24-15-13-23(31)14-16-24/h3-16,18,20,25-26H,17,19H2,1-2H3,(H,32,36)/t25-,26+/m1/s1
• InChIKey: QUOWIEHALHIRQF-FTJBHMTQSA-N
• XLogP: 5.66
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide (CID 1052107) is trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide is CC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)[C@H]1C[C@@H]1c1ccccc1.

What is the InChIKey of trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?

The InChIKey is QUOWIEHALHIRQF-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-20(2)34(30(37)26-17-25(26)21-9-5-3-6-10-21)19-29(36)32-28-18-27(22-11-7-4-8-12-22)33-35(28)24-15-13-23(31)14-16-24/h3-16,18,20,25-26H,17,19H2,1-2H3,(H,32,36)/t25-,26+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 1052107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).