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

C40H48N10O3 — CID 71598736

IUPAC1-[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
SMILESCC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc5cnn(CCN6CCOCC6)c5c4)c4ccccc43)cn12
InChIInChI=1S/C40H48N10O3/c1-26(2)38-45-44-36-15-12-29(25-48(36)38)53-34-14-13-32(30-8-6-7-9-31(30)34)42-39(51)43-37-23-35(40(3,4)5)46-50(37)28-11-10-27-24-41-49(33(27)22-28)17-16-47-18-20-52-21-19-47/h6-12,15,22-26,32,34H,13-14,16-21H2,1-5H3,(H2,42,43,51)/t32-,34+/m0/s1
InChIKeyGAUOTIBXUBUIAR-UZNNEEJFSA-N
MW716.89 g/mol
LogP6.79
Rot. Bonds9

About 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

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 (PubChem CID 71598736) has the molecular formula C40H48N10O3 and a molecular weight of 716.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71598736
Molecular FormulaC40H48N10O3
Molecular Weight716.89 g/mol
Exact Mass716.39
IUPAC Name1-[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
SMILESCC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc5cnn(CCN6CCOCC6)c5c4)c4ccccc43)cn12
InChIInChI=1S/C40H48N10O3/c1-26(2)38-45-44-36-15-12-29(25-48(36)38)53-34-14-13-32(30-8-6-7-9-31(30)34)42-39(51)43-37-23-35(40(3,4)5)46-50(37)28-11-10-27-24-41-49(33(27)22-28)17-16-47-18-20-52-21-19-47/h6-12,15,22-26,32,34H,13-14,16-21H2,1-5H3,(H2,42,43,51)/t32-,34+/m0/s1
InChIKeyGAUOTIBXUBUIAR-UZNNEEJFSA-N
XLogP6.79
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]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 158609078
1-[3-tert-butyl-1-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]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;formic acid
CID 86687188
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-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-[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-(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-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride
CID 129280484
1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[4-[(dimethylamino)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 90646532
[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]amino]methylamino]pyrazol-1-yl]phenyl]methanol
CID 123888359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc5cnn(CCN6CCOCC6)c5c4)c4ccccc43)cn12.
What is the InChIKey of 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?
The InChIKey is GAUOTIBXUBUIAR-UZNNEEJFSA-N. The full InChI is InChI=1S/C40H48N10O3/c1-26(2)38-45-44-36-15-12-29(25-48(36)38)53-34-14-13-32(30-8-6-7-9-31(30)34)42-39(51)43-37-23-35(40(3,4)5)46-50(37)28-11-10-27-24-41-49(33(27)22-28)17-16-47-18-20-52-21-19-47/h6-12,15,22-26,32,34H,13-14,16-21H2,1-5H3,(H2,42,43,51)/t32-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 716.89 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71598736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).