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

C20H30FN5O4 — CID 162369166

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CF)C3)NN2)ccn1
InChIInChI=1S/C20H30FN5O4/c1-12(11-21)23-20(28)30-15-4-3-14(9-15)16-10-17(26-25-16)24-18(27)7-13-5-6-22-19(8-13)29-2/h5-6,8,12,14-17,25-26H,3-4,7,9-11H2,1-2H3,(H,23,28)(H,24,27)/t12-,14-,15+,16?,17?/m0/s1
InChIKeyNOTSBNTZUXNODV-PYFYCLPPSA-N
MW423.49 g/mol
LogP1.19
Rot. Bonds8

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

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate (PubChem CID 162369166) has the molecular formula C20H30FN5O4 and a molecular weight of 423.49 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
PubChem CID162369166
Molecular FormulaC20H30FN5O4
Molecular Weight423.49 g/mol
Exact Mass423.23
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CF)C3)NN2)ccn1
InChIInChI=1S/C20H30FN5O4/c1-12(11-21)23-20(28)30-15-4-3-14(9-15)16-10-17(26-25-16)24-18(27)7-13-5-6-22-19(8-13)29-2/h5-6,8,12,14-17,25-26H,3-4,7,9-11H2,1-2H3,(H,23,28)(H,24,27)/t12-,14-,15+,16?,17?/m0/s1
InChIKeyNOTSBNTZUXNODV-PYFYCLPPSA-N
XLogP1.19
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.19
H-Bond Donors ≤ 54
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] N-[(2S)-1-fluoropropan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate (CID 162369166) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-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)-1-fluoropropan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CF)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)-1-fluoropropan-2-yl]carbamate?
The InChIKey is NOTSBNTZUXNODV-PYFYCLPPSA-N. The full InChI is InChI=1S/C20H30FN5O4/c1-12(11-21)23-20(28)30-15-4-3-14(9-15)16-10-17(26-25-16)24-18(27)7-13-5-6-22-19(8-13)29-2/h5-6,8,12,14-17,25-26H,3-4,7,9-11H2,1-2H3,(H,23,28)(H,24,27)/t12-,14-,15+,16?,17?/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)-1-fluoropropan-2-yl]carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate has a molecular weight of 423.49 g/mol, XLogP of 1.19, 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)-1-fluoropropan-2-yl]carbamate is sourced from PubChem (CID 162369166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).