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

C21H32FN5O4 — CID 162369312

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N[C@@H](C)[C@H](C)F)C3)NN2)ccn1
InChIInChI=1S/C21H32FN5O4/c1-12(22)13(2)24-21(29)31-16-5-4-15(10-16)17-11-18(27-26-17)25-19(28)8-14-6-7-23-20(9-14)30-3/h6-7,9,12-13,15-18,26-27H,4-5,8,10-11H2,1-3H3,(H,24,29)(H,25,28)/t12-,13-,15-,16+,17?,18?/m0/s1
InChIKeyYJQGYPLSOXRDSL-YBKTZPJBSA-N
MW437.52 g/mol
LogP1.58
Rot. Bonds8

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

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate (PubChem CID 162369312) has the molecular formula C21H32FN5O4 and a molecular weight of 437.52 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate
PubChem CID162369312
Molecular FormulaC21H32FN5O4
Molecular Weight437.52 g/mol
Exact Mass437.24
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N[C@@H](C)[C@H](C)F)C3)NN2)ccn1
InChIInChI=1S/C21H32FN5O4/c1-12(22)13(2)24-21(29)31-16-5-4-15(10-16)17-11-18(27-26-17)25-19(28)8-14-6-7-23-20(9-14)30-3/h6-7,9,12-13,15-18,26-27H,4-5,8,10-11H2,1-3H3,(H,24,29)(H,25,28)/t12-,13-,15-,16+,17?,18?/m0/s1
InChIKeyYJQGYPLSOXRDSL-YBKTZPJBSA-N
XLogP1.58
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate with MolForge

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Related Compounds

CID 154616797
CID 154616797
CID 162369162
CID 162369162
CID 162369165
CID 162369165
CID 162369166
CID 162369166
CID 162369167
CID 162369167
CID 162369168
CID 162369168
CID 162369314
CID 162369314
CID 162369246
CID 162369246
CID 162369247
CID 162369247
CID 162369249
CID 162369249
CID 162369316
CID 162369316
CID 155040820
CID 155040820

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate (CID 162369312) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N[C@@H](C)[C@H](C)F)C3)NN2)ccn1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate?
The InChIKey is YJQGYPLSOXRDSL-YBKTZPJBSA-N. The full InChI is InChI=1S/C21H32FN5O4/c1-12(22)13(2)24-21(29)31-16-5-4-15(10-16)17-11-18(27-26-17)25-19(28)8-14-6-7-23-20(9-14)30-3/h6-7,9,12-13,15-18,26-27H,4-5,8,10-11H2,1-3H3,(H,24,29)(H,25,28)/t12-,13-,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] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate has a molecular weight of 437.52 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 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] N-[(2S,3S)-3-fluorobutan-2-yl]carbamate is sourced from PubChem (CID 162369312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).