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

C21H24F3N5O — CID 162662821

IUPAC4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C21H24F3N5O/c1-30-10-9-29-13-16(15-6-2-3-7-18(15)29)19-17(21(22,23)24)12-26-20(28-19)27-14-5-4-8-25-11-14/h2-3,6-7,12-14,25H,4-5,8-11H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyQMZHENYYIFYXKE-AWEZNQCLSA-N
MW419.45 g/mol
LogP3.93
Rot. Bonds6

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

4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162662821) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162662821
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C21H24F3N5O/c1-30-10-9-29-13-16(15-6-2-3-7-18(15)29)19-17(21(22,23)24)12-26-20(28-19)27-14-5-4-8-25-11-14/h2-3,6-7,12-14,25H,4-5,8-11H2,1H3,(H,26,27,28)/t14-/m0/s1
InChIKeyQMZHENYYIFYXKE-AWEZNQCLSA-N
XLogP3.93
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162662821) is 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QMZHENYYIFYXKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-30-10-9-29-13-16(15-6-2-3-7-18(15)29)19-17(21(22,23)24)12-26-20(28-19)27-14-5-4-8-25-11-14/h2-3,6-7,12-14,25H,4-5,8-11H2,1H3,(H,26,27,28)/t14-/m0/s1.
What are the key properties of 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 419.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyethyl)indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162662821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).