N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide

C21H17F3N4O3 — CID 56644113

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
SMILESC[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O
InChIInChI=1S/C21H17F3N4O3/c1-12(19(25)29)27-20(30)17-4-2-3-16(28-17)13-5-8-15(9-6-13)31-18-10-7-14(11-26-18)21(22,23)24/h2-12H,1H3,(H2,25,29)(H,27,30)/t12-/m0/s1
InChIKeyVQSOGOHFWKDUMT-LBPRGKRZSA-N
MW430.39 g/mol
LogP3.56
Rot. Bonds6

About N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide (PubChem CID 56644113) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
PubChem CID56644113
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
SMILESC[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O
InChIInChI=1S/C21H17F3N4O3/c1-12(19(25)29)27-20(30)17-4-2-3-16(28-17)13-5-8-15(9-6-13)31-18-10-7-14(11-26-18)21(22,23)24/h2-12H,1H3,(H2,25,29)(H,27,30)/t12-/m0/s1
InChIKeyVQSOGOHFWKDUMT-LBPRGKRZSA-N
XLogP3.56
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide (CID 56644113) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide is C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide?
The InChIKey is VQSOGOHFWKDUMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-12(19(25)29)27-20(30)17-4-2-3-16(28-17)13-5-8-15(9-6-13)31-18-10-7-14(11-26-18)21(22,23)24/h2-12H,1H3,(H2,25,29)(H,27,30)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56644113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).