5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide

C26H20FN5O2 — CID 44525485

IUPAC5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(Nc2nccc(-c3ccc(NC(=O)c4cc5cc(F)ccc5[nH]4)cc3)n2)cc1
InChIInChI=1S/C26H20FN5O2/c1-34-21-9-7-20(8-10-21)30-26-28-13-12-23(32-26)16-2-5-19(6-3-16)29-25(33)24-15-17-14-18(27)4-11-22(17)31-24/h2-15,31H,1H3,(H,29,33)(H,28,30,32)
InChIKeyQJNZGYBQFWECHL-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.77
Rot. Bonds6

About 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide

5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide (PubChem CID 44525485) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide
PubChem CID44525485
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(Nc2nccc(-c3ccc(NC(=O)c4cc5cc(F)ccc5[nH]4)cc3)n2)cc1
InChIInChI=1S/C26H20FN5O2/c1-34-21-9-7-20(8-10-21)30-26-28-13-12-23(32-26)16-2-5-19(6-3-16)29-25(33)24-15-17-14-18(27)4-11-22(17)31-24/h2-15,31H,1H3,(H,29,33)(H,28,30,32)
InChIKeyQJNZGYBQFWECHL-UHFFFAOYSA-N
XLogP5.77
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-indole-2-carboxamide
CID 59198189
5-fluoro-N-[4-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide
CID 46433700
N-(3,4-dimethylphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 171354399
[2-amino-4-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazol-1-yl] 2,2-dimethylpropanoate
CID 90675965
5-methoxy-N-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 11067605
N-(4-carbamoylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 46557885
ethyl N-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]carbamate
CID 60515778
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(4-methoxy-2-methylphenyl)benzamide
CID 58716815
5-fluoro-N-[4-(hydroxymethyl)phenyl]-1H-indole-2-carboxamide
CID 21014433
N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide
CID 14722187
5-fluoro-N-quinolin-6-yl-1H-indole-2-carboxamide
CID 4905152
N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide (CID 44525485) is 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide is COc1ccc(Nc2nccc(-c3ccc(NC(=O)c4cc5cc(F)ccc5[nH]4)cc3)n2)cc1.
What is the InChIKey of 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide?
The InChIKey is QJNZGYBQFWECHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-34-21-9-7-20(8-10-21)30-26-28-13-12-23(32-26)16-2-5-19(6-3-16)29-25(33)24-15-17-14-18(27)4-11-22(17)31-24/h2-15,31H,1H3,(H,29,33)(H,28,30,32).
What are the key properties of 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide?
5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44525485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).