[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

C21H30F3N5O3 — CID 162369161

IUPAC[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)NN2)cn1
InChIInChI=1S/C21H30F3N5O3/c1-12-3-4-14(11-25-12)7-19(30)27-18-9-17(28-29-18)15-5-6-16(8-15)32-20(31)26-13(2)10-21(22,23)24/h3-4,11,13,15-18,28-29H,5-10H2,1-2H3,(H,26,31)(H,27,30)/t13?,15-,16+,17?,18?/m0/s1
InChIKeyZRTQPWCDDPCJFY-RHRFBPIUSA-N
MW457.50 g/mol
LogP2.48
Rot. Bonds7

About [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 162369161) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID162369161
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC Name[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)NN2)cn1
InChIInChI=1S/C21H30F3N5O3/c1-12-3-4-14(11-25-12)7-19(30)27-18-9-17(28-29-18)15-5-6-16(8-15)32-20(31)26-13(2)10-21(22,23)24/h3-4,11,13,15-18,28-29H,5-10H2,1-2H3,(H,26,31)(H,27,30)/t13?,15-,16+,17?,18?/m0/s1
InChIKeyZRTQPWCDDPCJFY-RHRFBPIUSA-N
XLogP2.48
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 162369161) is [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is Cc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)NN2)cn1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is ZRTQPWCDDPCJFY-RHRFBPIUSA-N. The full InChI is InChI=1S/C21H30F3N5O3/c1-12-3-4-14(11-25-12)7-19(30)27-18-9-17(28-29-18)15-5-6-16(8-15)32-20(31)26-13(2)10-21(22,23)24/h3-4,11,13,15-18,28-29H,5-10H2,1-2H3,(H,26,31)(H,27,30)/t13?,15-,16+,17?,18?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 457.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 162369161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).