[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate

C19H24F3N5O3S — CID 154616400

About [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate

[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate (PubChem CID 154616400) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate
• PubChem CID: 154616400
• Molecular Formula: C19H24F3N5O3S
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.16
• IUPAC Name: [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate
• SMILES: CCC(NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc(C)s3)n[nH]2)C1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3S/c1-3-15(19(20,21)22)24-18(29)30-12-5-4-11(6-12)14-8-16(27-26-14)25-17(28)7-13-9-23-10(2)31-13/h8-9,11-12,15H,3-7H2,1-2H3,(H,24,29)(H2,25,26,27,28)/t11-,12+,15?/m0/s1
• InChIKey: VUKYZHWIEQVVQN-VPUIJTBTSA-N
• XLogP: 4.06
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

The IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate (CID 154616400) is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate is CCC(NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc(C)s3)n[nH]2)C1)C(F)(F)F.

What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

The InChIKey is VUKYZHWIEQVVQN-VPUIJTBTSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-3-15(19(20,21)22)24-18(29)30-12-5-4-11(6-12)14-8-16(27-26-14)25-17(28)7-13-9-23-10(2)31-13/h8-9,11-12,15H,3-7H2,1-2H3,(H,24,29)(H2,25,26,27,28)/t11-,12+,15?/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?

[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate has a molecular weight of 459.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).