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

C35H45ClN10O2 — CID 129280484

IUPAC1-[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
SMILESCC(C)N1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(C)c4)c4ccccc43)cn12.Cl
InChIInChI=1S/C35H44N10O2.ClH/c1-22(2)43-17-9-12-28(43)33-40-39-31-16-13-24(21-44(31)33)47-29-15-14-27(25-10-7-8-11-26(25)29)37-34(46)38-32-18-30(35(3,4)5)41-45(32)23-19-36-42(6)20-23;/h7-8,10-11,13,16,18-22,27-29H,9,12,14-15,17H2,1-6H3,(H2,37,38,46);1H/t27-,28-,29+;/m0./s1
InChIKeyGBEYJZXVQVYCMA-PGKQERGFSA-N
MW673.27 g/mol
LogP6.69
Rot. Bonds7

About 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

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 (PubChem CID 129280484) has the molecular formula C35H45ClN10O2 and a molecular weight of 673.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID129280484
Molecular FormulaC35H45ClN10O2
Molecular Weight673.27 g/mol
Exact Mass672.34
IUPAC Name1-[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
SMILESCC(C)N1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(C)c4)c4ccccc43)cn12.Cl
InChIInChI=1S/C35H44N10O2.ClH/c1-22(2)43-17-9-12-28(43)33-40-39-31-16-13-24(21-44(31)33)47-29-15-14-27(25-10-7-8-11-26(25)29)37-34(46)38-32-18-30(35(3,4)5)41-45(32)23-19-36-42(6)20-23;/h7-8,10-11,13,16,18-22,27-29H,9,12,14-15,17H2,1-6H3,(H2,37,38,46);1H/t27-,28-,29+;/m0./s1
InChIKeyGBEYJZXVQVYCMA-PGKQERGFSA-N
XLogP6.69
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.27
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCC[C@H]1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(C)c4)c4ccccc43)cn12.Cl.
What is the InChIKey of 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?
The InChIKey is GBEYJZXVQVYCMA-PGKQERGFSA-N. The full InChI is InChI=1S/C35H44N10O2.ClH/c1-22(2)43-17-9-12-28(43)33-40-39-31-16-13-24(21-44(31)33)47-29-15-14-27(25-10-7-8-11-26(25)29)37-34(46)38-32-18-30(35(3,4)5)41-45(32)23-19-36-42(6)20-23;/h7-8,10-11,13,16,18-22,27-29H,9,12,14-15,17H2,1-6H3,(H2,37,38,46);1H/t27-,28-,29+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 673.27 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129280484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).