[3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C23H29F6N7O4S — CID 176902409

About [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 176902409) has the molecular formula C23H29F6N7O4S and a molecular weight of 613.59 g/mol. Its IUPAC name is [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• PubChem CID: 176902409
• Molecular Formula: C23H29F6N7O4S
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.19
• IUPAC Name: [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• SMILES: C[C@@H](CC(F)(F)F)NC(=O)OC1CCC(c2cnc(NC3CCN(S(=O)(=O)c4cnn(C(F)(F)F)c4)CC3)nc2)C1
• InChI: InChI=1S/C23H29F6N7O4S/c1-14(9-22(24,25)26)33-21(37)40-18-3-2-15(8-18)16-10-30-20(31-11-16)34-17-4-6-35(7-5-17)41(38,39)19-12-32-36(13-19)23(27,28)29/h10-15,17-18H,2-9H2,1H3,(H,33,37)(H,30,31,34)/t14-,15?,18?/m0/s1
• InChIKey: SCQASSZWTOKKEX-SYJJWHGVSA-N
• XLogP: 4.12
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The IUPAC name of [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 176902409) is [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

What is the SMILES notation for [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The canonical SMILES for [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is C[C@@H](CC(F)(F)F)NC(=O)OC1CCC(c2cnc(NC3CCN(S(=O)(=O)c4cnn(C(F)(F)F)c4)CC3)nc2)C1.

What is the InChIKey of [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The InChIKey is SCQASSZWTOKKEX-SYJJWHGVSA-N. The full InChI is InChI=1S/C23H29F6N7O4S/c1-14(9-22(24,25)26)33-21(37)40-18-3-2-15(8-18)16-10-30-20(31-11-16)34-17-4-6-35(7-5-17)41(38,39)19-12-32-36(13-19)23(27,28)29/h10-15,17-18H,2-9H2,1H3,(H,33,37)(H,30,31,34)/t14-,15?,18?/m0/s1.

What are the key properties of [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

[3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 613.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 176902409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).