3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid

C29H30F6N6O4 — CID 74831747

About 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid (PubChem CID 74831747) has the molecular formula C29H30F6N6O4 and a molecular weight of 640.59 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid
• PubChem CID: 74831747
• Molecular Formula: C29H30F6N6O4
• Molecular Weight: 640.59 g/mol
• Exact Mass: 640.22
• IUPAC Name: 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CC(C(=O)O)C1
• InChI: InChI=1S/C29H30F6N6O4/c1-3-22-9-23(15-41(22)27(44)45-24-6-17(7-24)25(42)43)40(26-36-10-18(11-37-26)19-12-38-39(2)14-19)13-16-4-20(28(30,31)32)8-21(5-16)29(33,34)35/h4-5,8,10-12,14,17,22-24H,3,6-7,9,13,15H2,1-2H3,(H,42,43)
• InChIKey: UJPDYNYJHKBZMX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid (CID 74831747) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CC(C(=O)O)C1.

What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid?

The InChIKey is UJPDYNYJHKBZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N6O4/c1-3-22-9-23(15-41(22)27(44)45-24-6-17(7-24)25(42)43)40(26-36-10-18(11-37-26)19-12-38-39(2)14-19)13-16-4-20(28(30,31)32)8-21(5-16)29(33,34)35/h4-5,8,10-12,14,17,22-24H,3,6-7,9,13,15H2,1-2H3,(H,42,43).

What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid?

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid has a molecular weight of 640.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 74831747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).