1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C33H38F2N8O3 — CID 137354277

IUPAC1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[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(C(C)(C)C)n4c3)c3ccccc32)nc(C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C33H38F2N8O3/c1-31(2,3)24-15-25(38-27(37-24)28(44)42-17-33(34,35)18-42)39-30(45)36-22-12-13-23(21-10-8-7-9-20(21)22)46-19-11-14-26-40-41-29(32(4,5)6)43(26)16-19/h7-11,14-16,22-23H,12-13,17-18H2,1-6H3,(H2,36,37,38,39,45)/t22-,23+/m0/s1
InChIKeyQKSJEJIQRVENCL-XZOQPEGZSA-N
MW632.72 g/mol
LogP5.98
Rot. Bonds5

About 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 137354277) has the molecular formula C33H38F2N8O3 and a molecular weight of 632.72 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID137354277
Molecular FormulaC33H38F2N8O3
Molecular Weight632.72 g/mol
Exact Mass632.30
IUPAC Name1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[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(C(C)(C)C)n4c3)c3ccccc32)nc(C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C33H38F2N8O3/c1-31(2,3)24-15-25(38-27(37-24)28(44)42-17-33(34,35)18-42)39-30(45)36-22-12-13-23(21-10-8-7-9-20(21)22)46-19-11-14-26-40-41-29(32(4,5)6)43(26)16-19/h7-11,14-16,22-23H,12-13,17-18H2,1-6H3,(H2,36,37,38,39,45)/t22-,23+/m0/s1
InChIKeyQKSJEJIQRVENCL-XZOQPEGZSA-N
XLogP5.98
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[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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Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 137354277) is 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[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-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[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(C(C)(C)C)n4c3)c3ccccc32)nc(C(=O)N2CC(F)(F)C2)n1.
What is the InChIKey of 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is QKSJEJIQRVENCL-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H38F2N8O3/c1-31(2,3)24-15-25(38-27(37-24)28(44)42-17-33(34,35)18-42)39-30(45)36-22-12-13-23(21-10-8-7-9-20(21)22)46-19-11-14-26-40-41-29(32(4,5)6)43(26)16-19/h7-11,14-16,22-23H,12-13,17-18H2,1-6H3,(H2,36,37,38,39,45)/t22-,23+/m0/s1.
What are the key properties of 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 632.72 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 137354277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).