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

C19H18F5N5O2S — CID 142751778

IUPAC4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIInChI=1S/C19H18F5N5O2S/c20-17(21)32(30,31)11-3-4-12-13(8-26-15(12)6-11)16-14(19(22,23)24)9-27-18(29-16)28-10-2-1-5-25-7-10/h3-4,6,8-10,17,25-26H,1-2,5,7H2,(H,27,28,29)/t10-/m0/s1
InChIKeyJMDJVTKHPSFJBK-JTQLQIEISA-N
MW475.44 g/mol
LogP3.80
Rot. Bonds5

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

4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751778) has the molecular formula C19H18F5N5O2S and a molecular weight of 475.44 g/mol. Its IUPAC name is 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751778
Molecular FormulaC19H18F5N5O2S
Molecular Weight475.44 g/mol
Exact Mass475.11
IUPAC Name4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIInChI=1S/C19H18F5N5O2S/c20-17(21)32(30,31)11-3-4-12-13(8-26-15(12)6-11)16-14(19(22,23)24)9-27-18(29-16)28-10-2-1-5-25-7-10/h3-4,6,8-10,17,25-26H,1-2,5,7H2,(H,27,28,29)/t10-/m0/s1
InChIKeyJMDJVTKHPSFJBK-JTQLQIEISA-N
XLogP3.80
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751778) is 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is O=S(=O)(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F.
What is the InChIKey of 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JMDJVTKHPSFJBK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F5N5O2S/c20-17(21)32(30,31)11-3-4-12-13(8-26-15(12)6-11)16-14(19(22,23)24)9-27-18(29-16)28-10-2-1-5-25-7-10/h3-4,6,8-10,17,25-26H,1-2,5,7H2,(H,27,28,29)/t10-/m0/s1.
What are the key properties of 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 475.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethylsulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).