N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H17F4N5O — CID 167512001

IUPACN-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1Nc1ncc(-c2cncc(C#N)c2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F4N5O/c1-15-4-2-3-5-22(15)34-24-23(9-19(14-33-24)18-6-16(11-31)12-32-13-18)35-25(36)17-7-20(26(28,29)30)10-21(27)8-17/h2-10,12-14H,1H3,(H,33,34)(H,35,36)
InChIKeyZNYHNGWAOGVTPF-UHFFFAOYSA-N
MW491.45 g/mol
LogP6.48
Rot. Bonds5

About N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 167512001) has the molecular formula C26H17F4N5O and a molecular weight of 491.45 g/mol. Its IUPAC name is N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID167512001
Molecular FormulaC26H17F4N5O
Molecular Weight491.45 g/mol
Exact Mass491.14
IUPAC NameN-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1Nc1ncc(-c2cncc(C#N)c2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F4N5O/c1-15-4-2-3-5-22(15)34-24-23(9-19(14-33-24)18-6-16(11-31)12-32-13-18)35-25(36)17-7-20(26(28,29)30)10-21(27)8-17/h2-10,12-14H,1H3,(H,33,34)(H,35,36)
InChIKeyZNYHNGWAOGVTPF-UHFFFAOYSA-N
XLogP6.48
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Netupitant
CID 6451149
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Type II inhibitor, 2
CID 11518032
3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977746
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 28
CID 57340676
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 29
CID 57340677
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 31
CID 57340679
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 46911110

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 167512001) is N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ccccc1Nc1ncc(-c2cncc(C#N)c2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is ZNYHNGWAOGVTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O/c1-15-4-2-3-5-22(15)34-24-23(9-19(14-33-24)18-6-16(11-31)12-32-13-18)35-25(36)17-7-20(26(28,29)30)10-21(27)8-17/h2-10,12-14H,1H3,(H,33,34)(H,35,36).
What are the key properties of N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 491.45 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-cyano-3-pyridinyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167512001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).