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

C20H28F3N5O4 — CID 162369168

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)NN2)ccn1
InChIInChI=1S/C20H28F3N5O4/c1-31-18-9-12(4-6-24-18)8-17(29)26-16-11-15(27-28-16)13-2-3-14(10-13)32-19(30)25-7-5-20(21,22)23/h4,6,9,13-16,27-28H,2-3,5,7-8,10-11H2,1H3,(H,25,30)(H,26,29)/t13-,14+,15?,16?/m0/s1
InChIKeyPIHGAOHFEGMMLD-QRNKSROTSA-N
MW459.47 g/mol
LogP1.79
Rot. Bonds8

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

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 162369168) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
PubChem CID162369168
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)NN2)ccn1
InChIInChI=1S/C20H28F3N5O4/c1-31-18-9-12(4-6-24-18)8-17(29)26-16-11-15(27-28-16)13-2-3-14(10-13)32-19(30)25-7-5-20(21,22)23/h4,6,9,13-16,27-28H,2-3,5,7-8,10-11H2,1H3,(H,25,30)(H,26,29)/t13-,14+,15?,16?/m0/s1
InChIKeyPIHGAOHFEGMMLD-QRNKSROTSA-N
XLogP1.79
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.79
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-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (CID 162369168) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCCC(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-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is PIHGAOHFEGMMLD-QRNKSROTSA-N. The full InChI is InChI=1S/C20H28F3N5O4/c1-31-18-9-12(4-6-24-18)8-17(29)26-16-11-15(27-28-16)13-2-3-14(10-13)32-19(30)25-7-5-20(21,22)23/h4,6,9,13-16,27-28H,2-3,5,7-8,10-11H2,1H3,(H,25,30)(H,26,29)/t13-,14+,15?,16?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 459.47 g/mol, XLogP of 1.79, 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-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 162369168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).