6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

C20H17F3N6O3 — CID 71290062

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H17F3N6O3/c1-10(17(24)30)27-16-8-14(18(25)31)28-19(29-16)11-2-4-12(5-3-11)32-13-6-7-15(26-9-13)20(21,22)23/h2-10H,1H3,(H2,24,30)(H2,25,31)(H,27,28,29)/t10-/m0/s1
InChIKeyRBQFUKXLBQNCFI-JTQLQIEISA-N
MW446.39 g/mol
LogP2.73
Rot. Bonds7

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71290062) has the molecular formula C20H17F3N6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71290062
Molecular FormulaC20H17F3N6O3
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H17F3N6O3/c1-10(17(24)30)27-16-8-14(18(25)31)28-19(29-16)11-2-4-12(5-3-11)32-13-6-7-15(26-9-13)20(21,22)23/h2-10H,1H3,(H2,24,30)(H2,25,31)(H,27,28,29)/t10-/m0/s1
InChIKeyRBQFUKXLBQNCFI-JTQLQIEISA-N
XLogP2.73
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 71290062) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is RBQFUKXLBQNCFI-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F3N6O3/c1-10(17(24)30)27-16-8-14(18(25)31)28-19(29-16)11-2-4-12(5-3-11)32-13-6-7-15(26-9-13)20(21,22)23/h2-10H,1H3,(H2,24,30)(H2,25,31)(H,27,28,29)/t10-/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71290062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).