1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea

C34H40FN7O3 — CID 71603852

IUPAC1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea
SMILESC[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(F)cc(N5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C34H40FN7O3/c1-22-6-5-7-23(2)42(22)34-39-38-32-13-10-27(21-41(32)34)45-31-12-11-30(28-8-3-4-9-29(28)31)37-33(43)36-25-18-24(35)19-26(20-25)40-14-16-44-17-15-40/h3-4,8-10,13,18-23,30-31H,5-7,11-12,14-17H2,1-2H3,(H2,36,37,43)/t22-,23+,30-,31+/m0/s1
InChIKeyKPFFZUJXFIPZQF-AJMMQEIQSA-N
MW613.74 g/mol
LogP6.25
Rot. Bonds6

About 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea

1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea (PubChem CID 71603852) has the molecular formula C34H40FN7O3 and a molecular weight of 613.74 g/mol. Its IUPAC name is 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea
PubChem CID71603852
Molecular FormulaC34H40FN7O3
Molecular Weight613.74 g/mol
Exact Mass613.32
IUPAC Name1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea
SMILESC[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(F)cc(N5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C34H40FN7O3/c1-22-6-5-7-23(2)42(22)34-39-38-32-13-10-27(21-41(32)34)45-31-12-11-30(28-8-3-4-9-29(28)31)37-33(43)36-25-18-24(35)19-26(20-25)40-14-16-44-17-15-40/h3-4,8-10,13,18-23,30-31H,5-7,11-12,14-17H2,1-2H3,(H2,36,37,43)/t22-,23+,30-,31+/m0/s1
InChIKeyKPFFZUJXFIPZQF-AJMMQEIQSA-N
XLogP6.25
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea (CID 71603852) is 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea is C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(F)cc(N5CCOCC5)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea?
The InChIKey is KPFFZUJXFIPZQF-AJMMQEIQSA-N. The full InChI is InChI=1S/C34H40FN7O3/c1-22-6-5-7-23(2)42(22)34-39-38-32-13-10-27(21-41(32)34)45-31-12-11-30(28-8-3-4-9-29(28)31)37-33(43)36-25-18-24(35)19-26(20-25)40-14-16-44-17-15-40/h3-4,8-10,13,18-23,30-31H,5-7,11-12,14-17H2,1-2H3,(H2,36,37,43)/t22-,23+,30-,31+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea?
1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea has a molecular weight of 613.74 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-fluoro-5-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 71603852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).