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

C19H27F2N5O4 — CID 162369246

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCC(F)F)C3)NN2)ccn1
InChIInChI=1S/C19H27F2N5O4/c1-29-18-7-11(4-5-22-18)6-17(27)24-16-9-14(25-26-16)12-2-3-13(8-12)30-19(28)23-10-15(20)21/h4-5,7,12-16,25-26H,2-3,6,8-10H2,1H3,(H,23,28)(H,24,27)/t12-,13+,14?,16?/m0/s1
InChIKeyNYXNGVUFNWQWCX-RNDNHVFHSA-N
MW427.45 g/mol
LogP1.10
Rot. Bonds8

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

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (PubChem CID 162369246) has the molecular formula C19H27F2N5O4 and a molecular weight of 427.45 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
PubChem CID162369246
Molecular FormulaC19H27F2N5O4
Molecular Weight427.45 g/mol
Exact Mass427.20
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCC(F)F)C3)NN2)ccn1
InChIInChI=1S/C19H27F2N5O4/c1-29-18-7-11(4-5-22-18)6-17(27)24-16-9-14(25-26-16)12-2-3-13(8-12)30-19(28)23-10-15(20)21/h4-5,7,12-16,25-26H,2-3,6,8-10H2,1H3,(H,23,28)(H,24,27)/t12-,13+,14?,16?/m0/s1
InChIKeyNYXNGVUFNWQWCX-RNDNHVFHSA-N
XLogP1.10
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.10
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-(2,2-difluoroethyl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (CID 162369246) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCC(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-(2,2-difluoroethyl)carbamate?
The InChIKey is NYXNGVUFNWQWCX-RNDNHVFHSA-N. The full InChI is InChI=1S/C19H27F2N5O4/c1-29-18-7-11(4-5-22-18)6-17(27)24-16-9-14(25-26-16)12-2-3-13(8-12)30-19(28)23-10-15(20)21/h4-5,7,12-16,25-26H,2-3,6,8-10H2,1H3,(H,23,28)(H,24,27)/t12-,13+,14?,16?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate has a molecular weight of 427.45 g/mol, XLogP of 1.10, 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-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 162369246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).