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

C18H19FN6O4 — CID 118381017

IUPAC[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(OC(N)=O)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN6O4/c1-18(2,28)14(9-3-5-10(19)6-4-9)23-17(27)22-13-7-12-11(8-21-13)15(25-24-12)29-16(20)26/h3-8,14,28H,1-2H3,(H2,20,26)(H,24,25)(H2,21,22,23,27)/t14-/m0/s1
InChIKeyOECYTZYGZVGUAG-AWEZNQCLSA-N
MW402.39 g/mol
LogP2.19
Rot. Bonds5

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

[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate (PubChem CID 118381017) has the molecular formula C18H19FN6O4 and a molecular weight of 402.39 g/mol. Its IUPAC name is [6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate.

Molecular Properties

Compound Name[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate
PubChem CID118381017
Molecular FormulaC18H19FN6O4
Molecular Weight402.39 g/mol
Exact Mass402.15
IUPAC Name[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(OC(N)=O)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN6O4/c1-18(2,28)14(9-3-5-10(19)6-4-9)23-17(27)22-13-7-12-11(8-21-13)15(25-24-12)29-16(20)26/h3-8,14,28H,1-2H3,(H2,20,26)(H,24,25)(H2,21,22,23,27)/t14-/m0/s1
InChIKeyOECYTZYGZVGUAG-AWEZNQCLSA-N
XLogP2.19
TPSA155.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
The IUPAC name of [6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate (CID 118381017) is [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 [6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
The canonical SMILES for [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(OC(N)=O)c2cn1)c1ccc(F)cc1.
What is the InChIKey of [6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
The InChIKey is OECYTZYGZVGUAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN6O4/c1-18(2,28)14(9-3-5-10(19)6-4-9)23-17(27)22-13-7-12-11(8-21-13)15(25-24-12)29-16(20)26/h3-8,14,28H,1-2H3,(H2,20,26)(H,24,25)(H2,21,22,23,27)/t14-/m0/s1.
What are the key properties of [6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate has a molecular weight of 402.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate is sourced from PubChem (CID 118381017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).