trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide

C31H31FN4O2 — CID 1052040

About trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 1052040) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 1052040
• Molecular Formula: C31H31FN4O2
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.24
• IUPAC Name: trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
• SMILES: CC(C)CN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C31H31FN4O2/c1-21(2)19-35(31(38)27-17-26(27)22-9-5-3-6-10-22)20-30(37)33-29-18-28(23-11-7-4-8-12-23)34-36(29)25-15-13-24(32)14-16-25/h3-16,18,21,26-27H,17,19-20H2,1-2H3,(H,33,37)/t26-,27+/m0/s1
• InChIKey: MRFDSCZJTALTRU-RRPNLBNLSA-N
• XLogP: 5.91
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide (CID 1052040) is trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?

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

What is the InChIKey of trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?

The InChIKey is MRFDSCZJTALTRU-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-21(2)19-35(31(38)27-17-26(27)22-9-5-3-6-10-22)20-30(37)33-29-18-28(23-11-7-4-8-12-23)34-36(29)25-15-13-24(32)14-16-25/h3-16,18,21,26-27H,17,19-20H2,1-2H3,(H,33,37)/t26-,27+/m0/s1.

What are the key properties of trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?

trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 1052040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).