2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate

C20H21F3N6O4 — CID 118395281

IUPAC2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OCC(F)F)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H21F3N6O4/c1-20(2,32)16(10-3-5-11(21)6-4-10)26-18(30)25-15-7-13-12(8-24-15)17(29-28-13)27-19(31)33-9-14(22)23/h3-8,14,16,32H,9H2,1-2H3,(H2,24,25,26,30)(H2,27,28,29,31)/t16-/m0/s1
InChIKeyFFNJGZXAAWOEEY-INIZCTEOSA-N
MW466.42 g/mol
LogP3.54
Rot. Bonds7

About 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate

2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate (PubChem CID 118395281) has the molecular formula C20H21F3N6O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
PubChem CID118395281
Molecular FormulaC20H21F3N6O4
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OCC(F)F)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C20H21F3N6O4/c1-20(2,32)16(10-3-5-11(21)6-4-10)26-18(30)25-15-7-13-12(8-24-15)17(29-28-13)27-19(31)33-9-14(22)23/h3-8,14,16,32H,9H2,1-2H3,(H2,24,25,26,30)(H2,27,28,29,31)/t16-/m0/s1
InChIKeyFFNJGZXAAWOEEY-INIZCTEOSA-N
XLogP3.54
TPSA141.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate (CID 118395281) is 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OCC(F)F)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
The InChIKey is FFNJGZXAAWOEEY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N6O4/c1-20(2,32)16(10-3-5-11(21)6-4-10)26-18(30)25-15-7-13-12(8-24-15)17(29-28-13)27-19(31)33-9-14(22)23/h3-8,14,16,32H,9H2,1-2H3,(H2,24,25,26,30)(H2,27,28,29,31)/t16-/m0/s1.
What are the key properties of 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate?
2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate has a molecular weight of 466.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 118395281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).