3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide

C33H33F2N5O5 — CID 86273543

IUPAC3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)c3)c(F)c2F)cc(C(C)(C)C)cc1C(=O)NC1COC1
InChIInChI=1S/C33H33F2N5O5/c1-33(2,3)19-14-23(31(41)38-21-17-44-18-21)30(43-4)25(15-19)40-32(42)39-24-10-11-26(29(35)28(24)34)45-22-12-13-36-27(16-22)37-20-8-6-5-7-9-20/h5-16,21H,17-18H2,1-4H3,(H,36,37)(H,38,41)(H2,39,40,42)
InChIKeyWABAWRSYADZAIY-UHFFFAOYSA-N
MW617.65 g/mol
LogP6.97
Rot. Bonds9

About 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide

3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide (PubChem CID 86273543) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 g/mol. Its IUPAC name is 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide
PubChem CID86273543
Molecular FormulaC33H33F2N5O5
Molecular Weight617.65 g/mol
Exact Mass617.24
IUPAC Name3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)c3)c(F)c2F)cc(C(C)(C)C)cc1C(=O)NC1COC1
InChIInChI=1S/C33H33F2N5O5/c1-33(2,3)19-14-23(31(41)38-21-17-44-18-21)30(43-4)25(15-19)40-32(42)39-24-10-11-26(29(35)28(24)34)45-22-12-13-36-27(16-22)37-20-8-6-5-7-9-20/h5-16,21H,17-18H2,1-4H3,(H,36,37)(H,38,41)(H2,39,40,42)
InChIKeyWABAWRSYADZAIY-UHFFFAOYSA-N
XLogP6.97
TPSA122.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide?
The IUPAC name of 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide (CID 86273543) is 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)c3)c(F)c2F)cc(C(C)(C)C)cc1C(=O)NC1COC1.
What is the InChIKey of 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide?
The InChIKey is WABAWRSYADZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-33(2,3)19-14-23(31(41)38-21-17-44-18-21)30(43-4)25(15-19)40-32(42)39-24-10-11-26(29(35)28(24)34)45-22-12-13-36-27(16-22)37-20-8-6-5-7-9-20/h5-16,21H,17-18H2,1-4H3,(H,36,37)(H,38,41)(H2,39,40,42).
What are the key properties of 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide?
3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide has a molecular weight of 617.65 g/mol, XLogP of 6.97, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxy-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 86273543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).