1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea

C22H23FN6O2 — CID 59749039

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2ccc(NC(=O)NCc3ccc(F)cc3)cc12
InChIInChI=1S/C22H23FN6O2/c1-28-11-17-9-16(28)12-29(17)21(30)20-18-8-15(6-7-19(18)26-27-20)25-22(31)24-10-13-2-4-14(23)5-3-13/h2-8,16-17H,9-12H2,1H3,(H,26,27)(H2,24,25,31)/t16-,17-/m0/s1
InChIKeyNZNVJQJBZYMDLR-IRXDYDNUSA-N
MW422.46 g/mol
LogP2.55
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea

1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea (PubChem CID 59749039) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea
PubChem CID59749039
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2ccc(NC(=O)NCc3ccc(F)cc3)cc12
InChIInChI=1S/C22H23FN6O2/c1-28-11-17-9-16(28)12-29(17)21(30)20-18-8-15(6-7-19(18)26-27-20)25-22(31)24-10-13-2-4-14(23)5-3-13/h2-8,16-17H,9-12H2,1H3,(H,26,27)(H2,24,25,31)/t16-,17-/m0/s1
InChIKeyNZNVJQJBZYMDLR-IRXDYDNUSA-N
XLogP2.55
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69289285
6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid
CID 161121579
formic acid;[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(5-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 69489262
[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid
CID 69489401
1-(3-amino-1H-indazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 25009850
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 59749066
1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 141148917
2-fluoro-5-[(4-fluorophenyl)methylcarbamoylamino]-N-methylbenzamide
CID 49285412
formic acid;[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 69489387
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]propanamide
CID 156825130
N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
CID 78902097
1-[(4-fluorophenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38203655

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea (CID 59749039) is 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea is CN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2ccc(NC(=O)NCc3ccc(F)cc3)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea?
The InChIKey is NZNVJQJBZYMDLR-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-28-11-17-9-16(28)12-29(17)21(30)20-18-8-15(6-7-19(18)26-27-20)25-22(31)24-10-13-2-4-14(23)5-3-13/h2-8,16-17H,9-12H2,1H3,(H,26,27)(H2,24,25,31)/t16-,17-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea has a molecular weight of 422.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea is sourced from PubChem (CID 59749039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).