2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C56H38F8N8O4 — CID 123599674

IUPAC2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4nccc(-c5cc(C(C)O)cc6c(NC(=O)c7cc(-c8ncccn8)c(C(F)(F)F)cc7F)c(-c7ccccc7)[nH]c56)n4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C56H38F8N8O4/c1-27(73)31-14-15-44-38(20-31)49(46(68-44)29-10-5-3-6-11-29)71-53(75)36-24-34(41(26-43(36)58)56(62,63)64)52-67-19-16-45(69-52)37-21-32(28(2)74)22-39-48(37)70-47(30-12-7-4-8-13-30)50(39)72-54(76)35-23-33(51-65-17-9-18-66-51)40(25-42(35)57)55(59,60)61/h3-28,68,70,73-74H,1-2H3,(H,71,75)(H,72,76)
InChIKeyBYJXQGNCSVBGDJ-UHFFFAOYSA-N
MW1038.96 g/mol
LogP13.49
Rot. Bonds11

About 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 123599674) has the molecular formula C56H38F8N8O4 and a molecular weight of 1038.96 g/mol. Its IUPAC name is 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID123599674
Molecular FormulaC56H38F8N8O4
Molecular Weight1038.96 g/mol
Exact Mass1038.29
IUPAC Name2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4nccc(-c5cc(C(C)O)cc6c(NC(=O)c7cc(-c8ncccn8)c(C(F)(F)F)cc7F)c(-c7ccccc7)[nH]c56)n4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C56H38F8N8O4/c1-27(73)31-14-15-44-38(20-31)49(46(68-44)29-10-5-3-6-11-29)71-53(75)36-24-34(41(26-43(36)58)56(62,63)64)52-67-19-16-45(69-52)37-21-32(28(2)74)22-39-48(37)70-47(30-12-7-4-8-13-30)50(39)72-54(76)35-23-33(51-65-17-9-18-66-51)40(25-42(35)57)55(59,60)61/h3-28,68,70,73-74H,1-2H3,(H,71,75)(H,72,76)
InChIKeyBYJXQGNCSVBGDJ-UHFFFAOYSA-N
XLogP13.49
TPSA181.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.96
LogP ≤ 513.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-fluoro-N-(5-(hydroxymethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 91933895
US9862707, Example 54
CID 118408705
4-[7-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylbenzamide
CID 137662233
5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
CID 86767253
US9862707, Example 25
CID 118393738
US9862707, Example 27
CID 118393863
US9862707, Example 12
CID 118393872
US9862707, Example 29
CID 118394050
US9862707, Example 15
CID 118408652
2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609258
US9862707, Example 58
CID 129021411
US10793575, Example 25
CID 139529621

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 123599674) is 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(O)c1ccc2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4nccc(-c5cc(C(C)O)cc6c(NC(=O)c7cc(-c8ncccn8)c(C(F)(F)F)cc7F)c(-c7ccccc7)[nH]c56)n4)c(C(F)(F)F)cc3F)c2c1.
What is the InChIKey of 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is BYJXQGNCSVBGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F8N8O4/c1-27(73)31-14-15-44-38(20-31)49(46(68-44)29-10-5-3-6-11-29)71-53(75)36-24-34(41(26-43(36)58)56(62,63)64)52-67-19-16-45(69-52)37-21-32(28(2)74)22-39-48(37)70-47(30-12-7-4-8-13-30)50(39)72-54(76)35-23-33(51-65-17-9-18-66-51)40(25-42(35)57)55(59,60)61/h3-28,68,70,73-74H,1-2H3,(H,71,75)(H,72,76).
What are the key properties of 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 1038.96 g/mol, XLogP of 13.49, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[7-[2-[4-fluoro-5-[[5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-(1-hydroxyethyl)-2-phenyl-1H-indol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 123599674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).