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

C19H18F5N5S — CID 142751864

IUPAC4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)Sc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H18F5N5S/c20-17(21)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-/m0/s1
InChIKeyCTTRZYCHOADLNP-JTQLQIEISA-N
MW443.45 g/mol
LogP5.12
Rot. Bonds5

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

4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751864) has the molecular formula C19H18F5N5S and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751864
Molecular FormulaC19H18F5N5S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)Sc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H18F5N5S/c20-17(21)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-/m0/s1
InChIKeyCTTRZYCHOADLNP-JTQLQIEISA-N
XLogP5.12
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751864) is 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)Sc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CTTRZYCHOADLNP-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F5N5S/c20-17(21)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-/m0/s1.
What are the key properties of 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 443.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethylsulfanyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).