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

C21H30F3N5O4 — CID 162369316

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate
SMILESCCC(NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3ccnc(OC)c3)NN2)C1)C(F)(F)F
InChIInChI=1S/C21H30F3N5O4/c1-3-16(21(22,23)24)26-20(31)33-14-5-4-13(10-14)15-11-17(29-28-15)27-18(30)8-12-6-7-25-19(9-12)32-2/h6-7,9,13-17,28-29H,3-5,8,10-11H2,1-2H3,(H,26,31)(H,27,30)/t13-,14+,15?,16?,17?/m0/s1
InChIKeyNHKGIMIXQBFXOD-KPLZDEIPSA-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-(1,1,1-trifluorobutan-2-yl)carbamate

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate (PubChem CID 162369316) 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-(1,1,1-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate
PubChem CID162369316
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-(1,1,1-trifluorobutan-2-yl)carbamate
SMILESCCC(NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3ccnc(OC)c3)NN2)C1)C(F)(F)F
InChIInChI=1S/C21H30F3N5O4/c1-3-16(21(22,23)24)26-20(31)33-14-5-4-13(10-14)15-11-17(29-28-15)27-18(30)8-12-6-7-25-19(9-12)32-2/h6-7,9,13-17,28-29H,3-5,8,10-11H2,1-2H3,(H,26,31)(H,27,30)/t13-,14+,15?,16?,17?/m0/s1
InChIKeyNHKGIMIXQBFXOD-KPLZDEIPSA-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-(1,1,1-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate (CID 162369316) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-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-(1,1,1-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate is CCC(NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3ccnc(OC)c3)NN2)C1)C(F)(F)F.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-trifluorobutan-2-yl)carbamate?
The InChIKey is NHKGIMIXQBFXOD-KPLZDEIPSA-N. The full InChI is InChI=1S/C21H30F3N5O4/c1-3-16(21(22,23)24)26-20(31)33-14-5-4-13(10-14)15-11-17(29-28-15)27-18(30)8-12-6-7-25-19(9-12)32-2/h6-7,9,13-17,28-29H,3-5,8,10-11H2,1-2H3,(H,26,31)(H,27,30)/t13-,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-(1,1,1-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1,1,1-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-(1,1,1-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 162369316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).