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

C21H31N5O4 — CID 162369189

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4C)C3)NN2)ccn1
InChIInChI=1S/C21H31N5O4/c1-13-6-8-26(13)21(28)30-16-4-3-15(11-16)17-12-18(25-24-17)23-19(27)9-14-5-7-22-20(10-14)29-2/h5,7,10,13,15-18,24-25H,3-4,6,8-9,11-12H2,1-2H3,(H,23,27)/t13?,15-,16+,17?,18?/m0/s1
InChIKeyUVYLEKTUUSXAEV-RHRFBPIUSA-N
MW417.51 g/mol
LogP1.34
Rot. Bonds6

About [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate (PubChem CID 162369189) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
PubChem CID162369189
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4C)C3)NN2)ccn1
InChIInChI=1S/C21H31N5O4/c1-13-6-8-26(13)21(28)30-16-4-3-15(11-16)17-12-18(25-24-17)23-19(27)9-14-5-7-22-20(10-14)29-2/h5,7,10,13,15-18,24-25H,3-4,6,8-9,11-12H2,1-2H3,(H,23,27)/t13?,15-,16+,17?,18?/m0/s1
InChIKeyUVYLEKTUUSXAEV-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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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate (CID 162369189) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4C)C3)NN2)ccn1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
The InChIKey is UVYLEKTUUSXAEV-RHRFBPIUSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-13-6-8-26(13)21(28)30-16-4-3-15(11-16)17-12-18(25-24-17)23-19(27)9-14-5-7-22-20(10-14)29-2/h5,7,10,13,15-18,24-25H,3-4,6,8-9,11-12H2,1-2H3,(H,23,27)/t13?,15-,16+,17?,18?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate is sourced from PubChem (CID 162369189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).