[(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

C21H27FN4O5 — CID 170071095

IUPAC[(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCOCc1cc(F)cc(CC(=O)Nc2cc([C@@H]3C[C@H](OC(=O)NC(C)C)CO3)[nH]n2)c1
InChIInChI=1S/C21H27FN4O5/c1-12(2)23-21(28)31-16-8-18(30-11-16)17-9-19(26-25-17)24-20(27)7-13-4-14(10-29-3)6-15(22)5-13/h4-6,9,12,16,18H,7-8,10-11H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t16-,18-/m0/s1
InChIKeyTXZXZTMDFLNXCQ-WMZOPIPTSA-N
MW434.47 g/mol
LogP2.84
Rot. Bonds8

About [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

[(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 170071095) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
PubChem CID170071095
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name[(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCOCc1cc(F)cc(CC(=O)Nc2cc([C@@H]3C[C@H](OC(=O)NC(C)C)CO3)[nH]n2)c1
InChIInChI=1S/C21H27FN4O5/c1-12(2)23-21(28)31-16-8-18(30-11-16)17-9-19(26-25-17)24-20(27)7-13-4-14(10-29-3)6-15(22)5-13/h4-6,9,12,16,18H,7-8,10-11H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t16-,18-/m0/s1
InChIKeyTXZXZTMDFLNXCQ-WMZOPIPTSA-N
XLogP2.84
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (CID 170071095) is [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is COCc1cc(F)cc(CC(=O)Nc2cc([C@@H]3C[C@H](OC(=O)NC(C)C)CO3)[nH]n2)c1.
What is the InChIKey of [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The InChIKey is TXZXZTMDFLNXCQ-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-12(2)23-21(28)31-16-8-18(30-11-16)17-9-19(26-25-17)24-20(27)7-13-4-14(10-29-3)6-15(22)5-13/h4-6,9,12,16,18H,7-8,10-11H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t16-,18-/m0/s1.
What are the key properties of [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
[(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 434.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[3-[[2-[3-fluoro-5-(methoxymethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170071095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).