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

C21H30F3N5O4 — CID 162369162

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)NN2)ccn1
InChIInChI=1S/C21H30F3N5O4/c1-12(11-21(22,23)24)26-20(31)33-15-4-3-14(9-15)16-10-17(29-28-16)27-18(30)7-13-5-6-25-19(8-13)32-2/h5-6,8,12,14-17,28-29H,3-4,7,9-11H2,1-2H3,(H,26,31)(H,27,30)/t12?,14-,15+,16?,17?/m0/s1
InChIKeyMKXVSSNUAZMNLD-AERFVWJMSA-N
MW473.50 g/mol
LogP2.18
Rot. Bonds8

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

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 162369162) has the molecular formula C21H30F3N5O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID162369162
Molecular FormulaC21H30F3N5O4
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)NN2)ccn1
InChIInChI=1S/C21H30F3N5O4/c1-12(11-21(22,23)24)26-20(31)33-15-4-3-14(9-15)16-10-17(29-28-16)27-18(30)7-13-5-6-25-19(8-13)32-2/h5-6,8,12,14-17,28-29H,3-4,7,9-11H2,1-2H3,(H,26,31)(H,27,30)/t12?,14-,15+,16?,17?/m0/s1
InChIKeyMKXVSSNUAZMNLD-AERFVWJMSA-N
XLogP2.18
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 162369162) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)NN2)ccn1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is MKXVSSNUAZMNLD-AERFVWJMSA-N. The full InChI is InChI=1S/C21H30F3N5O4/c1-12(11-21(22,23)24)26-20(31)33-15-4-3-14(9-15)16-10-17(29-28-16)27-18(30)7-13-5-6-25-19(8-13)32-2/h5-6,8,12,14-17,28-29H,3-4,7,9-11H2,1-2H3,(H,26,31)(H,27,30)/t12?,14-,15+,16?,17?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 473.50 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 162369162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).