3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid

C54H31F8N9O5 — CID 123951641

IUPAC3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
SMILESNC(=O)c1cc(-c2ccnc(-c3cc(C(=O)Nc4c(-c5ccccc5)[nH]c5ccc(C(=O)O)cc45)c(F)cc3C(F)(F)F)n2)c2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C54H31F8N9O5/c55-38-23-36(53(57,58)59)29(48-64-15-7-16-65-48)21-31(38)51(74)71-46-35-20-28(47(63)72)19-33(44(35)69-43(46)26-10-5-2-6-11-26)41-14-17-66-49(68-41)30-22-32(39(56)24-37(30)54(60,61)62)50(73)70-45-34-18-27(52(75)76)12-13-40(34)67-42(45)25-8-3-1-4-9-25/h1-24,67,69H,(H2,63,72)(H,70,73)(H,71,74)(H,75,76)
InChIKeyLAJQEVFDJNWSKN-UHFFFAOYSA-N
MW1037.88 g/mol
LogP12.18
Rot. Bonds11

About 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid

3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid (PubChem CID 123951641) has the molecular formula C54H31F8N9O5 and a molecular weight of 1037.88 g/mol. Its IUPAC name is 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
PubChem CID123951641
Molecular FormulaC54H31F8N9O5
Molecular Weight1037.88 g/mol
Exact Mass1037.23
IUPAC Name3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
SMILESNC(=O)c1cc(-c2ccnc(-c3cc(C(=O)Nc4c(-c5ccccc5)[nH]c5ccc(C(=O)O)cc45)c(F)cc3C(F)(F)F)n2)c2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C54H31F8N9O5/c55-38-23-36(53(57,58)59)29(48-64-15-7-16-65-48)21-31(38)51(74)71-46-35-20-28(47(63)72)19-33(44(35)69-43(46)26-10-5-2-6-11-26)41-14-17-66-49(68-41)30-22-32(39(56)24-37(30)54(60,61)62)50(73)70-45-34-18-27(52(75)76)12-13-40(34)67-42(45)25-8-3-1-4-9-25/h1-24,67,69H,(H2,63,72)(H,70,73)(H,71,74)(H,75,76)
InChIKeyLAJQEVFDJNWSKN-UHFFFAOYSA-N
XLogP12.18
TPSA221.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.88
LogP ≤ 512.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid with MolForge

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Related Compounds

3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
2-fluoro-N-(5-(hydroxymethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 91933895
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
US9862707, Example 15
CID 118408652
US10087188, Example 25
CID 121455658
US10087188, Example 27
CID 121455844
2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609258
3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
CID 44527656
5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 68756947
5-{2-methyl-5-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-benzoylamino]-benzylamino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269487

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid (CID 123951641) is 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid is NC(=O)c1cc(-c2ccnc(-c3cc(C(=O)Nc4c(-c5ccccc5)[nH]c5ccc(C(=O)O)cc45)c(F)cc3C(F)(F)F)n2)c2[nH]c(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1.
What is the InChIKey of 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid?
The InChIKey is LAJQEVFDJNWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31F8N9O5/c55-38-23-36(53(57,58)59)29(48-64-15-7-16-65-48)21-31(38)51(74)71-46-35-20-28(47(63)72)19-33(44(35)69-43(46)26-10-5-2-6-11-26)41-14-17-66-49(68-41)30-22-32(39(56)24-37(30)54(60,61)62)50(73)70-45-34-18-27(52(75)76)12-13-40(34)67-42(45)25-8-3-1-4-9-25/h1-24,67,69H,(H2,63,72)(H,70,73)(H,71,74)(H,75,76).
What are the key properties of 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid?
3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid has a molecular weight of 1037.88 g/mol, XLogP of 12.18, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[5-carbamoyl-3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indol-7-yl]pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 123951641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).