4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C25H22F3N7 — CID 162664096

IUPAC4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4nc[nH]c4c3)ccc12
InChIInChI=1S/C25H22F3N7/c26-25(27,28)19-12-31-24(34-16-2-1-7-29-10-16)35-23(19)18-11-30-21-8-14(3-5-17(18)21)15-4-6-20-22(9-15)33-13-32-20/h3-6,8-9,11-13,16,29-30H,1-2,7,10H2,(H,32,33)(H,31,34,35)/t16-/m0/s1
InChIKeyOOOSVTAESCWYNL-INIZCTEOSA-N
MW477.49 g/mol
LogP5.35
Rot. Bonds4

About 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162664096) has the molecular formula C25H22F3N7 and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162664096
Molecular FormulaC25H22F3N7
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC Name4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4nc[nH]c4c3)ccc12
InChIInChI=1S/C25H22F3N7/c26-25(27,28)19-12-31-24(34-16-2-1-7-29-10-16)35-23(19)18-11-30-21-8-14(3-5-17(18)21)15-4-6-20-22(9-15)33-13-32-20/h3-6,8-9,11-13,16,29-30H,1-2,7,10H2,(H,32,33)(H,31,34,35)/t16-/m0/s1
InChIKeyOOOSVTAESCWYNL-INIZCTEOSA-N
XLogP5.35
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine 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-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162664096) is 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4nc[nH]c4c3)ccc12.
What is the InChIKey of 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OOOSVTAESCWYNL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22F3N7/c26-25(27,28)19-12-31-24(34-16-2-1-7-29-10-16)35-23(19)18-11-30-21-8-14(3-5-17(18)21)15-4-6-20-22(9-15)33-13-32-20/h3-6,8-9,11-13,16,29-30H,1-2,7,10H2,(H,32,33)(H,31,34,35)/t16-/m0/s1.
What are the key properties of 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 477.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162664096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).