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

C22H21F2N5O2 — CID 16749464

IUPAC1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C1C[C@H]2CC[C@@H](C1)N2c1cc(F)c(CNC(=O)Nc2cccc3[nH]ncc23)cc1F
InChIInChI=1S/C22H21F2N5O2/c23-17-9-21(29-13-4-5-14(29)8-15(30)7-13)18(24)6-12(17)10-25-22(31)27-19-2-1-3-20-16(19)11-26-28-20/h1-3,6,9,11,13-14H,4-5,7-8,10H2,(H,26,28)(H2,25,27,31)/t13-,14+
InChIKeyCLRSHLSJDZBRGM-OKILXGFUSA-N
MW425.44 g/mol
LogP3.86
Rot. Bonds4

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

1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749464) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749464
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C1C[C@H]2CC[C@@H](C1)N2c1cc(F)c(CNC(=O)Nc2cccc3[nH]ncc23)cc1F
InChIInChI=1S/C22H21F2N5O2/c23-17-9-21(29-13-4-5-14(29)8-15(30)7-13)18(24)6-12(17)10-25-22(31)27-19-2-1-3-20-16(19)11-26-28-20/h1-3,6,9,11,13-14H,4-5,7-8,10H2,(H,26,28)(H2,25,27,31)/t13-,14+
InChIKeyCLRSHLSJDZBRGM-OKILXGFUSA-N
XLogP3.86
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749464) is 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C1C[C@H]2CC[C@@H](C1)N2c1cc(F)c(CNC(=O)Nc2cccc3[nH]ncc23)cc1F.
What is the InChIKey of 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is CLRSHLSJDZBRGM-OKILXGFUSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-17-9-21(29-13-4-5-14(29)8-15(30)7-13)18(24)6-12(17)10-25-22(31)27-19-2-1-3-20-16(19)11-26-28-20/h1-3,6,9,11,13-14H,4-5,7-8,10H2,(H,26,28)(H2,25,27,31)/t13-,14+.
What are the key properties of 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 425.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-difluoro-4-[(1S,5R)-3-oxo-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).