1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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

C35H39FN8O3 — CID 134172791

IUPAC1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cc(O)cc(F)c2)n1
InChIInChI=1S/C35H39FN8O3/c1-35(2,3)30-20-32(44(41-30)23-17-22(36)18-24(45)19-23)38-33(46)37-28-12-13-29(27-10-6-5-9-26(27)28)47-25-11-14-31-39-40-34(43(31)21-25)42-15-7-4-8-16-42/h5-6,9-11,14,17-21,28-29,45H,4,7-8,12-13,15-16H2,1-3H3,(H2,37,38,46)/t28-,29+/m0/s1
InChIKeyCHTZUDFXYJIQNS-URLMMPGGSA-N
MW638.75 g/mol
LogP6.82
Rot. Bonds6

About 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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

1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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 (PubChem CID 134172791) has the molecular formula C35H39FN8O3 and a molecular weight of 638.75 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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
PubChem CID134172791
Molecular FormulaC35H39FN8O3
Molecular Weight638.75 g/mol
Exact Mass638.31
IUPAC Name1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cc(O)cc(F)c2)n1
InChIInChI=1S/C35H39FN8O3/c1-35(2,3)30-20-32(44(41-30)23-17-22(36)18-24(45)19-23)38-33(46)37-28-12-13-29(27-10-6-5-9-26(27)28)47-25-11-14-31-39-40-34(43(31)21-25)42-15-7-4-8-16-42/h5-6,9-11,14,17-21,28-29,45H,4,7-8,12-13,15-16H2,1-3H3,(H2,37,38,46)/t28-,29+/m0/s1
InChIKeyCHTZUDFXYJIQNS-URLMMPGGSA-N
XLogP6.82
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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 with MolForge

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Launch Full Analysis

Related Compounds

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1-[3-tert-butyl-1-(4-methylphenyl)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
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1-[3-tert-butyl-1-(4-methylphenyl)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
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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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?
The IUPAC name of 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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 134172791) is 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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?
The canonical SMILES for 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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 is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cc(O)cc(F)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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?
The InChIKey is CHTZUDFXYJIQNS-URLMMPGGSA-N. The full InChI is InChI=1S/C35H39FN8O3/c1-35(2,3)30-20-32(44(41-30)23-17-22(36)18-24(45)19-23)38-33(46)37-28-12-13-29(27-10-6-5-9-26(27)28)47-25-11-14-31-39-40-34(43(31)21-25)42-15-7-4-8-16-42/h5-6,9-11,14,17-21,28-29,45H,4,7-8,12-13,15-16H2,1-3H3,(H2,37,38,46)/t28-,29+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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?
1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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 has a molecular weight of 638.75 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-fluoro-5-hydroxyphenyl)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 is sourced from PubChem (CID 134172791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).