1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea

C22H23F2N5O — CID 16749462

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(F)c1F)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H23F2N5O/c23-20-13(7-10-19(21(20)24)29-14-3-1-4-15(29)9-8-14)11-25-22(30)27-17-5-2-6-18-16(17)12-26-28-18/h2,5-7,10,12,14-15H,1,3-4,8-9,11H2,(H,26,28)(H2,25,27,30)/t14-,15+
InChIKeyNUCDGUDFADZPSA-GASCZTMLSA-N
MW411.46 g/mol
LogP4.68
Rot. Bonds4

About 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749462) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749462
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(F)c1F)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H23F2N5O/c23-20-13(7-10-19(21(20)24)29-14-3-1-4-15(29)9-8-14)11-25-22(30)27-17-5-2-6-18-16(17)12-26-28-18/h2,5-7,10,12,14-15H,1,3-4,8-9,11H2,(H,26,28)(H2,25,27,30)/t14-,15+
InChIKeyNUCDGUDFADZPSA-GASCZTMLSA-N
XLogP4.68
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749462) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2[C@@H]3CCC[C@H]2CC3)c(F)c1F)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is NUCDGUDFADZPSA-GASCZTMLSA-N. The full InChI is InChI=1S/C22H23F2N5O/c23-20-13(7-10-19(21(20)24)29-14-3-1-4-15(29)9-8-14)11-25-22(30)27-17-5-2-6-18-16(17)12-26-28-18/h2,5-7,10,12,14-15H,1,3-4,8-9,11H2,(H,26,28)(H2,25,27,30)/t14-,15+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 411.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).