4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide

C28H28F4N6O — CID 121284499

IUPAC4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cccc2c(-c3nc(N[C@@H]4CCC[C@](C)(NC(=O)c5ccc(N)c(F)c5)C4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C28H28F4N6O/c1-15-5-3-7-18-19(13-34-23(15)18)24-20(28(30,31)32)14-35-26(37-24)36-17-6-4-10-27(2,12-17)38-25(39)16-8-9-22(33)21(29)11-16/h3,5,7-9,11,13-14,17,34H,4,6,10,12,33H2,1-2H3,(H,38,39)(H,35,36,37)/t17-,27+/m1/s1
InChIKeyLVDQWFVOETVCQP-CRYYWNKWSA-N
MW540.57 g/mol
LogP6.22
Rot. Bonds5

About 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide

4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 121284499) has the molecular formula C28H28F4N6O and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID121284499
Molecular FormulaC28H28F4N6O
Molecular Weight540.57 g/mol
Exact Mass540.23
IUPAC Name4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cccc2c(-c3nc(N[C@@H]4CCC[C@](C)(NC(=O)c5ccc(N)c(F)c5)C4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C28H28F4N6O/c1-15-5-3-7-18-19(13-34-23(15)18)24-20(28(30,31)32)14-35-26(37-24)36-17-6-4-10-27(2,12-17)38-25(39)16-8-9-22(33)21(29)11-16/h3,5,7-9,11,13-14,17,34H,4,6,10,12,33H2,1-2H3,(H,38,39)(H,35,36,37)/t17-,27+/m1/s1
InChIKeyLVDQWFVOETVCQP-CRYYWNKWSA-N
XLogP6.22
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 121284499) is 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is Cc1cccc2c(-c3nc(N[C@@H]4CCC[C@](C)(NC(=O)c5ccc(N)c(F)c5)C4)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is LVDQWFVOETVCQP-CRYYWNKWSA-N. The full InChI is InChI=1S/C28H28F4N6O/c1-15-5-3-7-18-19(13-34-23(15)18)24-20(28(30,31)32)14-35-26(37-24)36-17-6-4-10-27(2,12-17)38-25(39)16-8-9-22(33)21(29)11-16/h3,5,7-9,11,13-14,17,34H,4,6,10,12,33H2,1-2H3,(H,38,39)(H,35,36,37)/t17-,27+/m1/s1.
What are the key properties of 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 540.57 g/mol, XLogP of 6.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 121284499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).