6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

C21H18F3N5O3 — CID 118653178

IUPAC6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H18F3N5O3/c1-11(12(2)30)27-17-9-16(19(25)31)28-20(29-17)13-3-6-15(7-4-13)32-18-8-5-14(10-26-18)21(22,23)24/h3-11H,1-2H3,(H2,25,31)(H,27,28,29)/t11-/m0/s1
InChIKeyQQPHNUIRSKDRNO-NSHDSACASA-N
MW445.40 g/mol
LogP3.84
Rot. Bonds7

About 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 118653178) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID118653178
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H18F3N5O3/c1-11(12(2)30)27-17-9-16(19(25)31)28-20(29-17)13-3-6-15(7-4-13)32-18-8-5-14(10-26-18)21(22,23)24/h3-11H,1-2H3,(H2,25,31)(H,27,28,29)/t11-/m0/s1
InChIKeyQQPHNUIRSKDRNO-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

Analyze 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653207
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 90390139
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 85470004
2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653186
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 71290062
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171
(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262477
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422805
6-[[(2S)-1-aminopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 147970084
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[5-methyl-4-[4-(trifluoromethyl)phenoxy]cyclohexa-1,3-dien-1-yl]pyrimidine-4-carboxamide
CID 123940161
6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide
CID 90390318

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 118653178) is 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is QQPHNUIRSKDRNO-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-11(12(2)30)27-17-9-16(19(25)31)28-20(29-17)13-3-6-15(7-4-13)32-18-8-5-14(10-26-18)21(22,23)24/h3-11H,1-2H3,(H2,25,31)(H,27,28,29)/t11-/m0/s1.
What are the key properties of 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide 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 6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118653178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).