[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate

C21H31F2N5O3 — CID 162369278

IUPAC[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cc(C(F)F)ccn3)NN2)C1
InChIInChI=1S/C21H31F2N5O3/c1-21(2,3)26-20(30)31-15-5-4-12(9-15)16-11-17(28-27-16)25-18(29)10-14-8-13(19(22)23)6-7-24-14/h6-8,12,15-17,19,27-28H,4-5,9-11H2,1-3H3,(H,25,29)(H,26,30)/t12-,15+,16?,17?/m0/s1
InChIKeyDIZYSJFQCDMCDR-YLWZXWFESA-N
MW439.51 g/mol
LogP2.56
Rot. Bonds6

About [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate

[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 162369278) has the molecular formula C21H31F2N5O3 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID162369278
Molecular FormulaC21H31F2N5O3
Molecular Weight439.51 g/mol
Exact Mass439.24
IUPAC Name[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cc(C(F)F)ccn3)NN2)C1
InChIInChI=1S/C21H31F2N5O3/c1-21(2,3)26-20(30)31-15-5-4-12(9-15)16-11-17(28-27-16)25-18(29)10-14-8-13(19(22)23)6-7-24-14/h6-8,12,15-17,19,27-28H,4-5,9-11H2,1-3H3,(H,25,29)(H,26,30)/t12-,15+,16?,17?/m0/s1
InChIKeyDIZYSJFQCDMCDR-YLWZXWFESA-N
XLogP2.56
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.56
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-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate (CID 162369278) is [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cc(C(F)F)ccn3)NN2)C1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is DIZYSJFQCDMCDR-YLWZXWFESA-N. The full InChI is InChI=1S/C21H31F2N5O3/c1-21(2,3)26-20(30)31-15-5-4-12(9-15)16-11-17(28-27-16)25-18(29)10-14-8-13(19(22)23)6-7-24-14/h6-8,12,15-17,19,27-28H,4-5,9-11H2,1-3H3,(H,25,29)(H,26,30)/t12-,15+,16?,17?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 439.51 g/mol, XLogP of 2.56, 6 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-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 162369278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).