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

C19H18F5N5OS — CID 142751774

IUPAC4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIInChI=1S/C19H18F5N5OS/c20-17(21)31(30)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-,31?/m0/s1
InChIKeySPKNPIWZWPDFPY-MEXMBDRSSA-N
MW459.44 g/mol
LogP4.14
Rot. Bonds5

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

4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751774) has the molecular formula C19H18F5N5OS and a molecular weight of 459.44 g/mol. Its IUPAC name is 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751774
Molecular FormulaC19H18F5N5OS
Molecular Weight459.44 g/mol
Exact Mass459.12
IUPAC Name4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIInChI=1S/C19H18F5N5OS/c20-17(21)31(30)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-,31?/m0/s1
InChIKeySPKNPIWZWPDFPY-MEXMBDRSSA-N
XLogP4.14
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751774) is 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is O=S(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F.
What is the InChIKey of 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SPKNPIWZWPDFPY-MEXMBDRSSA-N. The full InChI is InChI=1S/C19H18F5N5OS/c20-17(21)31(30)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-,31?/m0/s1.
What are the key properties of 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 459.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethylsulfinyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).