(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide

C21H18F3N5O3 — CID 130262838

IUPAC(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ncccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C21H18F3N5O3/c1-11(18(25)31)27-17-10-16(12(2)30)28-19(29-17)13-5-7-14(8-6-13)32-20-15(21(22,23)24)4-3-9-26-20/h3-11H,1-2H3,(H2,25,31)(H,27,28,29)/t11-/m0/s1
InChIKeyCKWZYRIQVDOESP-NSHDSACASA-N
MW445.40 g/mol
LogP3.84
Rot. Bonds7

About (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide

(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide (PubChem CID 130262838) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
PubChem CID130262838
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ncccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C21H18F3N5O3/c1-11(18(25)31)27-17-10-16(12(2)30)28-19(29-17)13-5-7-14(8-6-13)32-20-15(21(22,23)24)4-3-9-26-20/h3-11H,1-2H3,(H2,25,31)(H,27,28,29)/t11-/m0/s1
InChIKeyCKWZYRIQVDOESP-NSHDSACASA-N
XLogP3.84
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide (CID 130262838) is (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide is CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ncccc3C(F)(F)F)cc2)n1.
What is the InChIKey of (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The InChIKey is CKWZYRIQVDOESP-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-11(18(25)31)27-17-10-16(12(2)30)28-19(29-17)13-5-7-14(8-6-13)32-20-15(21(22,23)24)4-3-9-26-20/h3-11H,1-2H3,(H2,25,31)(H,27,28,29)/t11-/m0/s1.
What are the key properties of (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide has a molecular weight of 445.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 130262838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).