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

C30H33FN6O3 — CID 71585590

IUPAC1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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(F)cc(N5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C30H33FN6O3/c1-19(2)29-35-34-28-10-7-23(18-37(28)29)40-27-9-8-26(24-5-3-4-6-25(24)27)33-30(38)32-21-15-20(31)16-22(17-21)36-11-13-39-14-12-36/h3-7,10,15-19,26-27H,8-9,11-14H2,1-2H3,(H2,32,33,38)/t26-,27-/m0/s1
InChIKeyDENDEMUSGSFCAG-SVBPBHIXSA-N
MW544.63 g/mol
LogP5.61
Rot. Bonds6

About 1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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 71585590) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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 CID71585590
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Name1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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(F)cc(N5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C30H33FN6O3/c1-19(2)29-35-34-28-10-7-23(18-37(28)29)40-27-9-8-26(24-5-3-4-6-25(24)27)33-30(38)32-21-15-20(31)16-22(17-21)36-11-13-39-14-12-36/h3-7,10,15-19,26-27H,8-9,11-14H2,1-2H3,(H2,32,33,38)/t26-,27-/m0/s1
InChIKeyDENDEMUSGSFCAG-SVBPBHIXSA-N
XLogP5.61
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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 71585590) is 1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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(F)cc(N5CCOCC5)c4)c4ccccc43)cn12.
What is the InChIKey of 1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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 DENDEMUSGSFCAG-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-19(2)29-35-34-28-10-7-23(18-37(28)29)40-27-9-8-26(24-5-3-4-6-25(24)27)33-30(38)32-21-15-20(31)16-22(17-21)36-11-13-39-14-12-36/h3-7,10,15-19,26-27H,8-9,11-14H2,1-2H3,(H2,32,33,38)/t26-,27-/m0/s1.
What are the key properties of 1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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 544.63 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-morpholin-4-ylphenyl)-3-[(1S,4S)-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 71585590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).