[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate

C21H31N5O4 — CID 162369188

IUPAC[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4C)C3)NN2)cn1
InChIInChI=1S/C21H31N5O4/c1-13-7-8-26(13)21(28)30-16-5-4-15(10-16)17-11-18(25-24-17)23-19(27)9-14-3-6-20(29-2)22-12-14/h3,6,12-13,15-18,24-25H,4-5,7-11H2,1-2H3,(H,23,27)/t13?,15-,16+,17?,18?/m0/s1
InChIKeyNMZHMWURENMSLF-RHRFBPIUSA-N
MW417.51 g/mol
LogP1.34
Rot. Bonds6

About [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate

[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate (PubChem CID 162369188) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
PubChem CID162369188
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4C)C3)NN2)cn1
InChIInChI=1S/C21H31N5O4/c1-13-7-8-26(13)21(28)30-16-5-4-15(10-16)17-11-18(25-24-17)23-19(27)9-14-3-6-20(29-2)22-12-14/h3,6,12-13,15-18,24-25H,4-5,7-11H2,1-2H3,(H,23,27)/t13?,15-,16+,17?,18?/m0/s1
InChIKeyNMZHMWURENMSLF-RHRFBPIUSA-N
XLogP1.34
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(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-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369173
[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
CID 162369342
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
CID 162369313
2-(6-methoxy-3-pyridinyl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 176781033
[(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-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369280
[(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-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369336
[3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 155025557
1-(6-methoxy-3-pyridinyl)propan-2-one
CID 19760371

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate (CID 162369188) is [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate is COc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4C)C3)NN2)cn1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
The InChIKey is NMZHMWURENMSLF-RHRFBPIUSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-13-7-8-26(13)21(28)30-16-5-4-15(10-16)17-11-18(25-24-17)23-19(27)9-14-3-6-20(29-2)22-12-14/h3,6,12-13,15-18,24-25H,4-5,7-11H2,1-2H3,(H,23,27)/t13?,15-,16+,17?,18?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate is sourced from PubChem (CID 162369188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).