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

C19H26F3N5O4 — CID 162369249

IUPAC[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCC(F)(F)F)C3)NN2)ccn1
InChIInChI=1S/C19H26F3N5O4/c1-30-17-7-11(4-5-23-17)6-16(28)25-15-9-14(26-27-15)12-2-3-13(8-12)31-18(29)24-10-19(20,21)22/h4-5,7,12-15,26-27H,2-3,6,8-10H2,1H3,(H,24,29)(H,25,28)/t12-,13+,14?,15?/m0/s1
InChIKeyUBDPGINBRPXTIF-ZUJMUWTESA-N
MW445.44 g/mol
LogP1.40
Rot. Bonds7

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

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 162369249) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID162369249
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC Name[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCC(F)(F)F)C3)NN2)ccn1
InChIInChI=1S/C19H26F3N5O4/c1-30-17-7-11(4-5-23-17)6-16(28)25-15-9-14(26-27-15)12-2-3-13(8-12)31-18(29)24-10-19(20,21)22/h4-5,7,12-15,26-27H,2-3,6,8-10H2,1H3,(H,24,29)(H,25,28)/t12-,13+,14?,15?/m0/s1
InChIKeyUBDPGINBRPXTIF-ZUJMUWTESA-N
XLogP1.40
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.40
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-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate (CID 162369249) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NCC(F)(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-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is UBDPGINBRPXTIF-ZUJMUWTESA-N. The full InChI is InChI=1S/C19H26F3N5O4/c1-30-17-7-11(4-5-23-17)6-16(28)25-15-9-14(26-27-15)12-2-3-13(8-12)31-18(29)24-10-19(20,21)22/h4-5,7,12-15,26-27H,2-3,6,8-10H2,1H3,(H,24,29)(H,25,28)/t12-,13+,14?,15?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate?
[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 445.44 g/mol, XLogP of 1.40, 7 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-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 162369249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).