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

C21H30F3N5O3 — CID 162369280

IUPAC[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-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)F)ccn3)NN2)C1
InChIInChI=1S/C21H30F3N5O3/c1-20(2,3)27-19(31)32-15-5-4-12(8-15)16-11-17(29-28-16)26-18(30)10-14-9-13(6-7-25-14)21(22,23)24/h6-7,9,12,15-17,28-29H,4-5,8,10-11H2,1-3H3,(H,26,30)(H,27,31)/t12-,15+,16?,17?/m0/s1
InChIKeyCVFHSNCJWPTEER-YLWZXWFESA-N
MW457.50 g/mol
LogP2.65
Rot. Bonds5

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

[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 162369280) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID162369280
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC Name[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-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)F)ccn3)NN2)C1
InChIInChI=1S/C21H30F3N5O3/c1-20(2,3)27-19(31)32-15-5-4-12(8-15)16-11-17(29-28-16)26-18(30)10-14-9-13(6-7-25-14)21(22,23)24/h6-7,9,12,15-17,28-29H,4-5,8,10-11H2,1-3H3,(H,26,30)(H,27,31)/t12-,15+,16?,17?/m0/s1
InChIKeyCVFHSNCJWPTEER-YLWZXWFESA-N
XLogP2.65
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369173
[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369336
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
CID 162369313
[(1R,3S)-3-[3-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616670
[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate
CID 162369134
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate
CID 162369364
[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 162369185
[3-[3-[[2-(3-fluoro-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025584
[(1R,3S)-3-(2-methoxyethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
CID 90820231
N-(6-iodopyridazin-3-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 164854074
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate (CID 162369280) is [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-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)F)ccn3)NN2)C1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is CVFHSNCJWPTEER-YLWZXWFESA-N. The full InChI is InChI=1S/C21H30F3N5O3/c1-20(2,3)27-19(31)32-15-5-4-12(8-15)16-11-17(29-28-16)26-18(30)10-14-9-13(6-7-25-14)21(22,23)24/h6-7,9,12,15-17,28-29H,4-5,8,10-11H2,1-3H3,(H,26,30)(H,27,31)/t12-,15+,16?,17?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate?
[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 457.50 g/mol, XLogP of 2.65, 5 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-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 162369280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).