[3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C26H37F4N7O6 — CID 169143126

About [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 169143126) has the molecular formula C26H37F4N7O6 and a molecular weight of 619.62 g/mol. Its IUPAC name is [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 169143126
• Molecular Formula: C26H37F4N7O6
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.27
• IUPAC Name: [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)NC(=O)O[C@H]1C[C@@H](c2cc(NC(=O)c3cc(COCC(F)(F)F)nn3C)n(COC(=O)[C@@H](N)C(C)C)n2)C[C@H]1F
• InChI: InChI=1S/C26H37F4N7O6/c1-13(2)22(31)24(39)42-12-37-21(33-23(38)19-8-16(34-36(19)5)10-41-11-26(28,29)30)9-18(35-37)15-6-17(27)20(7-15)43-25(40)32-14(3)4/h8-9,13-15,17,20,22H,6-7,10-12,31H2,1-5H3,(H,32,40)(H,33,38)/t15-,17+,20-,22-/m0/s1
• InChIKey: INGUKWDTCCVBDD-XFSCSUFISA-N
• XLogP: 3.15
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 169143126) is [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)NC(=O)O[C@H]1C[C@@H](c2cc(NC(=O)c3cc(COCC(F)(F)F)nn3C)n(COC(=O)[C@@H](N)C(C)C)n2)C[C@H]1F.

What is the InChIKey of [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is INGUKWDTCCVBDD-XFSCSUFISA-N. The full InChI is InChI=1S/C26H37F4N7O6/c1-13(2)22(31)24(39)42-12-37-21(33-23(38)19-8-16(34-36(19)5)10-41-11-26(28,29)30)9-18(35-37)15-6-17(27)20(7-15)43-25(40)32-14(3)4/h8-9,13-15,17,20,22H,6-7,10-12,31H2,1-5H3,(H,32,40)(H,33,38)/t15-,17+,20-,22-/m0/s1.

What are the key properties of [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

[3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 619.62 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 169143126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).