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

C19H19F4N5O2S — CID 142751762

IUPAC4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(CF)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H19F4N5O2S/c20-10-31(29,30)12-3-4-13-14(8-25-16(13)6-12)17-15(19(21,22)23)9-26-18(28-17)27-11-2-1-5-24-7-11/h3-4,6,8-9,11,24-25H,1-2,5,7,10H2,(H,26,27,28)/t11-/m0/s1
InChIKeyWDWVBDVZSOLQEF-NSHDSACASA-N
MW457.45 g/mol
LogP3.51
Rot. Bonds5

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

4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751762) has the molecular formula C19H19F4N5O2S and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751762
Molecular FormulaC19H19F4N5O2S
Molecular Weight457.45 g/mol
Exact Mass457.12
IUPAC Name4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(CF)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H19F4N5O2S/c20-10-31(29,30)12-3-4-13-14(8-25-16(13)6-12)17-15(19(21,22)23)9-26-18(28-17)27-11-2-1-5-24-7-11/h3-4,6,8-9,11,24-25H,1-2,5,7,10H2,(H,26,27,28)/t11-/m0/s1
InChIKeyWDWVBDVZSOLQEF-NSHDSACASA-N
XLogP3.51
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[6-(fluoromethylsulfonyl)-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-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751762) is 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is O=S(=O)(CF)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WDWVBDVZSOLQEF-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F4N5O2S/c20-10-31(29,30)12-3-4-13-14(8-25-16(13)6-12)17-15(19(21,22)23)9-26-18(28-17)27-11-2-1-5-24-7-11/h3-4,6,8-9,11,24-25H,1-2,5,7,10H2,(H,26,27,28)/t11-/m0/s1.
What are the key properties of 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 457.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(fluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).