1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea

C35H35F2N3O5 — CID 147648893

IUPAC1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Cc4ccccc4)c3)c(F)c2F)cc(C(C)(C)C)cc1C(=O)CC1COC1
InChIInChI=1S/C35H35F2N3O5/c1-35(2,3)23-16-26(29(41)15-22-19-44-20-22)33(43-4)28(17-23)40-34(42)39-27-10-11-30(32(37)31(27)36)45-25-12-13-38-24(18-25)14-21-8-6-5-7-9-21/h5-13,16-18,22H,14-15,19-20H2,1-4H3,(H2,39,40,42)
InChIKeyGJCLTMGRYXOJFY-UHFFFAOYSA-N
MW615.68 g/mol
LogP7.91
Rot. Bonds10

About 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea

1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea (PubChem CID 147648893) has the molecular formula C35H35F2N3O5 and a molecular weight of 615.68 g/mol. Its IUPAC name is 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea
PubChem CID147648893
Molecular FormulaC35H35F2N3O5
Molecular Weight615.68 g/mol
Exact Mass615.25
IUPAC Name1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Cc4ccccc4)c3)c(F)c2F)cc(C(C)(C)C)cc1C(=O)CC1COC1
InChIInChI=1S/C35H35F2N3O5/c1-35(2,3)23-16-26(29(41)15-22-19-44-20-22)33(43-4)28(17-23)40-34(42)39-27-10-11-30(32(37)31(27)36)45-25-12-13-38-24(18-25)14-21-8-6-5-7-9-21/h5-13,16-18,22H,14-15,19-20H2,1-4H3,(H2,39,40,42)
InChIKeyGJCLTMGRYXOJFY-UHFFFAOYSA-N
XLogP7.91
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea?
The IUPAC name of 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea (CID 147648893) is 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea.
What is the SMILES notation for 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea?
The canonical SMILES for 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Cc4ccccc4)c3)c(F)c2F)cc(C(C)(C)C)cc1C(=O)CC1COC1.
What is the InChIKey of 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea?
The InChIKey is GJCLTMGRYXOJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N3O5/c1-35(2,3)23-16-26(29(41)15-22-19-44-20-22)33(43-4)28(17-23)40-34(42)39-27-10-11-30(32(37)31(27)36)45-25-12-13-38-24(18-25)14-21-8-6-5-7-9-21/h5-13,16-18,22H,14-15,19-20H2,1-4H3,(H2,39,40,42).
What are the key properties of 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea?
1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea has a molecular weight of 615.68 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-benzyl-4-pyridinyl)oxy]-2,3-difluorophenyl]-3-[5-tert-butyl-2-methoxy-3-[2-(oxetan-3-yl)acetyl]phenyl]urea is sourced from PubChem (CID 147648893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).