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

C21H31F2N5O4 — CID 162369165

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)F)C3)NN2)ccn1
InChIInChI=1S/C21H31F2N5O4/c1-12(7-17(22)23)25-21(30)32-15-4-3-14(10-15)16-11-18(28-27-16)26-19(29)8-13-5-6-24-20(9-13)31-2/h5-6,9,12,14-18,27-28H,3-4,7-8,10-11H2,1-2H3,(H,25,30)(H,26,29)/t12?,14-,15+,16?,18?/m0/s1
InChIKeyPRRIHVCOGKLHTL-XYACAVCYSA-N
MW455.51 g/mol
LogP1.88
Rot. Bonds9

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

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate (PubChem CID 162369165) has the molecular formula C21H31F2N5O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
PubChem CID162369165
Molecular FormulaC21H31F2N5O4
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)F)C3)NN2)ccn1
InChIInChI=1S/C21H31F2N5O4/c1-12(7-17(22)23)25-21(30)32-15-4-3-14(10-15)16-11-18(28-27-16)26-19(29)8-13-5-6-24-20(9-13)31-2/h5-6,9,12,14-18,27-28H,3-4,7-8,10-11H2,1-2H3,(H,25,30)(H,26,29)/t12?,14-,15+,16?,18?/m0/s1
InChIKeyPRRIHVCOGKLHTL-XYACAVCYSA-N
XLogP1.88
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.88
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-(4,4-difluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate (CID 162369165) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-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-(4,4-difluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)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-(4,4-difluorobutan-2-yl)carbamate?
The InChIKey is PRRIHVCOGKLHTL-XYACAVCYSA-N. The full InChI is InChI=1S/C21H31F2N5O4/c1-12(7-17(22)23)25-21(30)32-15-4-3-14(10-15)16-11-18(28-27-16)26-19(29)8-13-5-6-24-20(9-13)31-2/h5-6,9,12,14-18,27-28H,3-4,7-8,10-11H2,1-2H3,(H,25,30)(H,26,29)/t12?,14-,15+,16?,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-(4,4-difluorobutan-2-yl)carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate has a molecular weight of 455.51 g/mol, XLogP of 1.88, 9 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-(4,4-difluorobutan-2-yl)carbamate is sourced from PubChem (CID 162369165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).