1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine

C22H26F3N5 — CID 91315677

IUPAC1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine
SMILESCc1cc2c(N)c(-c3ccc(CNC(C)C(F)(F)F)cn3)n(C3CCC3)c2cc1N
InChIInChI=1S/C22H26F3N5/c1-12-8-16-19(9-17(12)26)30(15-4-3-5-15)21(20(16)27)18-7-6-14(11-29-18)10-28-13(2)22(23,24)25/h6-9,11,13,15,28H,3-5,10,26-27H2,1-2H3
InChIKeyQWHYRHZLTBKNAG-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.94
Rot. Bonds5

About 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine

1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine (PubChem CID 91315677) has the molecular formula C22H26F3N5 and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine.

Molecular Properties

Compound Name1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine
PubChem CID91315677
Molecular FormulaC22H26F3N5
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine
SMILESCc1cc2c(N)c(-c3ccc(CNC(C)C(F)(F)F)cn3)n(C3CCC3)c2cc1N
InChIInChI=1S/C22H26F3N5/c1-12-8-16-19(9-17(12)26)30(15-4-3-5-15)21(20(16)27)18-7-6-14(11-29-18)10-28-13(2)22(23,24)25/h6-9,11,13,15,28H,3-5,10,26-27H2,1-2H3
InChIKeyQWHYRHZLTBKNAG-UHFFFAOYSA-N
XLogP4.94
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine 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 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine?
The IUPAC name of 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine (CID 91315677) is 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine.
What is the SMILES notation for 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine?
The canonical SMILES for 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine is Cc1cc2c(N)c(-c3ccc(CNC(C)C(F)(F)F)cn3)n(C3CCC3)c2cc1N.
What is the InChIKey of 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine?
The InChIKey is QWHYRHZLTBKNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5/c1-12-8-16-19(9-17(12)26)30(15-4-3-5-15)21(20(16)27)18-7-6-14(11-29-18)10-28-13(2)22(23,24)25/h6-9,11,13,15,28H,3-5,10,26-27H2,1-2H3.
What are the key properties of 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine?
1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine has a molecular weight of 417.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3,6-diamine is sourced from PubChem (CID 91315677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).