5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide

C32H31F6N7O3 — CID 90280148

IUPAC5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOCCNc1ncc(-c2ccc(F)c(C(N)=O)c2)c(CC(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2cc(F)cc(F)c2)n1
InChIInChI=1S/C32H31F6N7O3/c1-48-9-8-40-31-41-15-23(17-6-7-24(35)22(12-17)30(39)47)26(43-31)14-25(18-10-19(33)13-20(34)11-18)42-28(46)16-45-27-5-3-2-4-21(27)29(44-45)32(36,37)38/h6-7,10-13,15,25H,2-5,8-9,14,16H2,1H3,(H2,39,47)(H,42,46)(H,40,41,43)
InChIKeyJUXUOLAZSFTYIL-UHFFFAOYSA-N
MW675.63 g/mol
LogP4.91
Rot. Bonds12

About 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide

5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 90280148) has the molecular formula C32H31F6N7O3 and a molecular weight of 675.63 g/mol. Its IUPAC name is 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID90280148
Molecular FormulaC32H31F6N7O3
Molecular Weight675.63 g/mol
Exact Mass675.24
IUPAC Name5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOCCNc1ncc(-c2ccc(F)c(C(N)=O)c2)c(CC(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2cc(F)cc(F)c2)n1
InChIInChI=1S/C32H31F6N7O3/c1-48-9-8-40-31-41-15-23(17-6-7-24(35)22(12-17)30(39)47)26(43-31)14-25(18-10-19(33)13-20(34)11-18)42-28(46)16-45-27-5-3-2-4-21(27)29(44-45)32(36,37)38/h6-7,10-13,15,25H,2-5,8-9,14,16H2,1H3,(H2,39,47)(H,42,46)(H,40,41,43)
InChIKeyJUXUOLAZSFTYIL-UHFFFAOYSA-N
XLogP4.91
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.63
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide (CID 90280148) is 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide is COCCNc1ncc(-c2ccc(F)c(C(N)=O)c2)c(CC(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2cc(F)cc(F)c2)n1.
What is the InChIKey of 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is JUXUOLAZSFTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6N7O3/c1-48-9-8-40-31-41-15-23(17-6-7-24(35)22(12-17)30(39)47)26(43-31)14-25(18-10-19(33)13-20(34)11-18)42-28(46)16-45-27-5-3-2-4-21(27)29(44-45)32(36,37)38/h6-7,10-13,15,25H,2-5,8-9,14,16H2,1H3,(H2,39,47)(H,42,46)(H,40,41,43).
What are the key properties of 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 675.63 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-2-(2-methoxyethylamino)pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 90280148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).