oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate

C21H23FN6O4 — CID 118395265

IUPACoxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OC3CCOCC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O4/c1-12(13-2-4-14(22)5-3-13)24-20(29)25-18-10-17-16(11-23-18)19(28-27-17)26-21(30)32-15-6-8-31-9-7-15/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,25,29)(H2,26,27,28,30)/t12-/m1/s1
InChIKeyPTZHVBYGXZZWPL-GFCCVEGCSA-N
MW442.45 g/mol
LogP3.71
Rot. Bonds5

About oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate

oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate (PubChem CID 118395265) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
PubChem CID118395265
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Nameoxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OC3CCOCC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O4/c1-12(13-2-4-14(22)5-3-13)24-20(29)25-18-10-17-16(11-23-18)19(28-27-17)26-21(30)32-15-6-8-31-9-7-15/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,25,29)(H2,26,27,28,30)/t12-/m1/s1
InChIKeyPTZHVBYGXZZWPL-GFCCVEGCSA-N
XLogP3.71
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
The IUPAC name of oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate (CID 118395265) is oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate.
What is the SMILES notation for oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate is C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OC3CCOCC3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
The InChIKey is PTZHVBYGXZZWPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23FN6O4/c1-12(13-2-4-14(22)5-3-13)24-20(29)25-18-10-17-16(11-23-18)19(28-27-17)26-21(30)32-15-6-8-31-9-7-15/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,25,29)(H2,26,27,28,30)/t12-/m1/s1.
What are the key properties of oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate has a molecular weight of 442.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 118395265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).