N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride

C65H56ClF9N10O12 — CID 158899878

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCOC(=O)[C@H](C)N.COC(=O)[C@H](C)NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O.Cl.O=C(O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H18F3N3O4.C21H17F3N4O3.C18H11F3N2O3.C4H9NO2.ClH/c1-13(21(30)31-2)27-20(29)18-5-3-4-17(28-18)14-6-9-16(10-7-14)32-19-11-8-15(12-26-19)22(23,24)25;1-12(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;19-18(20,21)12-6-9-16(22-10-12)26-13-7-4-11(5-8-13)14-2-1-3-15(23-14)17(24)25;1-3(5)4(6)7-2;/h3-13H,1-2H3,(H,27,29);2-12H,1H3,(H2,25,29)(H,27,30);1-10H,(H,24,25);3H,5H2,1-2H3;1H/t13-;12-;;3-;/m00.0./s1
InChIKeyAYXNHOCSPRBFJO-QFHVUNMDSA-N
MW1375.66 g/mol
LogP12.39
Rot. Bonds17

About N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 158899878) has the molecular formula C65H56ClF9N10O12 and a molecular weight of 1375.66 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;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride
PubChem CID158899878
Molecular FormulaC65H56ClF9N10O12
Molecular Weight1375.66 g/mol
Exact Mass1374.36
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCOC(=O)[C@H](C)N.COC(=O)[C@H](C)NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O.Cl.O=C(O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H18F3N3O4.C21H17F3N4O3.C18H11F3N2O3.C4H9NO2.ClH/c1-13(21(30)31-2)27-20(29)18-5-3-4-17(28-18)14-6-9-16(10-7-14)32-19-11-8-15(12-26-19)22(23,24)25;1-12(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;19-18(20,21)12-6-9-16(22-10-12)26-13-7-4-11(5-8-13)14-2-1-3-15(23-14)17(24)25;1-3(5)4(6)7-2;/h3-13H,1-2H3,(H,27,29);2-12H,1H3,(H2,25,29)(H,27,30);1-10H,(H,24,25);3H,5H2,1-2H3;1H/t13-;12-;;3-;/m00.0./s1
InChIKeyAYXNHOCSPRBFJO-QFHVUNMDSA-N
XLogP12.39
TPSA322.24 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.66
LogP ≤ 512.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid
CID 127046727
US11014963, Example 89
CID 137365928
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyridine-2-carboxamide
CID 56644113
3-(2-Chloro-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827781
3-(2-Fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827835
3-(2-Bromo-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827857
pyridin-2-ylmethyl N-[(2S)-1-[[4,4-difluoro-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53781910
methyl (2S)-2-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 57717787
methyl (2S)-2-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 57717803
methyl (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate
CID 57717822
(2S)-2-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 57717842
(2S)-2-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 57717914

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;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride (CID 158899878) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride.
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;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride is COC(=O)[C@H](C)N.COC(=O)[C@H](C)NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O.Cl.O=C(O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is AYXNHOCSPRBFJO-QFHVUNMDSA-N. The full InChI is InChI=1S/C22H18F3N3O4.C21H17F3N4O3.C18H11F3N2O3.C4H9NO2.ClH/c1-13(21(30)31-2)27-20(29)18-5-3-4-17(28-18)14-6-9-16(10-7-14)32-19-11-8-15(12-26-19)22(23,24)25;1-12(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;19-18(20,21)12-6-9-16(22-10-12)26-13-7-4-11(5-8-13)14-2-1-3-15(23-14)17(24)25;1-3(5)4(6)7-2;/h3-13H,1-2H3,(H,27,29);2-12H,1H3,(H2,25,29)(H,27,30);1-10H,(H,24,25);3H,5H2,1-2H3;1H/t13-;12-;;3-;/m00.0./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;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1375.66 g/mol, XLogP of 12.39, 17 rotatable bonds, 5 hydrogen bond donors, and 18 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;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158899878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).