[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate

C21H32N6O4 — CID 162369342

IUPAC[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
SMILESCCC1(NC(=O)O[C@@H]2CC[C@H](C3CC(NC(=O)Cc4cnc(OC)cn4)NN3)C2)CC1
InChIInChI=1S/C21H32N6O4/c1-3-21(6-7-21)25-20(29)31-15-5-4-13(8-15)16-10-17(27-26-16)24-18(28)9-14-11-23-19(30-2)12-22-14/h11-13,15-17,26-27H,3-10H2,1-2H3,(H,24,28)(H,25,29)/t13-,15+,16?,17?/m0/s1
InChIKeyMIXBAOZFVVPMCD-DFULUXCASA-N
MW432.53 g/mol
LogP1.17
Rot. Bonds8

About [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate

[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate (PubChem CID 162369342) has the molecular formula C21H32N6O4 and a molecular weight of 432.53 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
PubChem CID162369342
Molecular FormulaC21H32N6O4
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Name[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
SMILESCCC1(NC(=O)O[C@@H]2CC[C@H](C3CC(NC(=O)Cc4cnc(OC)cn4)NN3)C2)CC1
InChIInChI=1S/C21H32N6O4/c1-3-21(6-7-21)25-20(29)31-15-5-4-13(8-15)16-10-17(27-26-16)24-18(28)9-14-11-23-19(30-2)12-22-14/h11-13,15-17,26-27H,3-10H2,1-2H3,(H,24,28)(H,25,29)/t13-,15+,16?,17?/m0/s1
InChIKeyMIXBAOZFVVPMCD-DFULUXCASA-N
XLogP1.17
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
CID 162369188
[(1R,3S)-3-[5-[[2-(5-methylpyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 162369160
[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 162369185
[(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-(5-chloro-3-methyl-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369332
[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369280
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
CID 162369313
[(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-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369151
[(1R,3S)-3-[5-[(6-methylpyridine-3-carbonyl)amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369284

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate (CID 162369342) is [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate is CCC1(NC(=O)O[C@@H]2CC[C@H](C3CC(NC(=O)Cc4cnc(OC)cn4)NN3)C2)CC1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate?
The InChIKey is MIXBAOZFVVPMCD-DFULUXCASA-N. The full InChI is InChI=1S/C21H32N6O4/c1-3-21(6-7-21)25-20(29)31-15-5-4-13(8-15)16-10-17(27-26-16)24-18(28)9-14-11-23-19(30-2)12-22-14/h11-13,15-17,26-27H,3-10H2,1-2H3,(H,24,28)(H,25,29)/t13-,15+,16?,17?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate?
[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate has a molecular weight of 432.53 g/mol, XLogP of 1.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate is sourced from PubChem (CID 162369342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).