1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C38H45FN8O3 — CID 71585794

IUPAC1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)c(CN5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C38H45FN8O3/c1-24(2)36-43-42-34-15-11-27(23-46(34)36)50-32-14-13-31(28-8-6-7-9-29(28)32)40-37(48)41-35-21-33(38(3,4)5)44-47(35)26-10-12-30(39)25(20-26)22-45-16-18-49-19-17-45/h6-12,15,20-21,23-24,31-32H,13-14,16-19,22H2,1-5H3,(H2,40,41,48)
InChIKeyHRPNQQVVLJQPOR-UHFFFAOYSA-N
MW680.83 g/mol
LogP7.08
Rot. Bonds8

About 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 71585794) has the molecular formula C38H45FN8O3 and a molecular weight of 680.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID71585794
Molecular FormulaC38H45FN8O3
Molecular Weight680.83 g/mol
Exact Mass680.36
IUPAC Name1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)c(CN5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C38H45FN8O3/c1-24(2)36-43-42-34-15-11-27(23-46(34)36)50-32-14-13-31(28-8-6-7-9-29(28)32)40-37(48)41-35-21-33(38(3,4)5)44-47(35)26-10-12-30(39)25(20-26)22-45-16-18-49-19-17-45/h6-12,15,20-21,23-24,31-32H,13-14,16-19,22H2,1-5H3,(H2,40,41,48)
InChIKeyHRPNQQVVLJQPOR-UHFFFAOYSA-N
XLogP7.08
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

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Related Compounds

1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)indazol-6-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 71598736
1-[3-tert-butyl-1-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86342763
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 71599790
1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687224
1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
CID 86344258
2-[4-[3-tert-butyl-5-[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfinate
CID 123741863
1-[3-tert-butyl-1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
CID 86344444
1-[3-tert-butyl-1-[3-[(4-methylpiperazin-1-yl)methyl]-4-tri(propan-2-yl)silyloxyphenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 123957994
1-[3-tert-butyl-1-[4-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86343136
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[(3-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687092
1-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-(2,2-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 118661225
1-[3-tert-butyl-1-[2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86343721

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 71585794) is 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)c1nnc2ccc(OC3CCC(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)c(CN5CCOCC5)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is HRPNQQVVLJQPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O3/c1-24(2)36-43-42-34-15-11-27(23-46(34)36)50-32-14-13-31(28-8-6-7-9-29(28)32)40-37(48)41-35-21-33(38(3,4)5)44-47(35)26-10-12-30(39)25(20-26)22-45-16-18-49-19-17-45/h6-12,15,20-21,23-24,31-32H,13-14,16-19,22H2,1-5H3,(H2,40,41,48).
What are the key properties of 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 680.83 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 71585794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).