3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine

C38H29ClF6N10O4 — CID 162005389

IUPAC3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
SMILESCCOc1cc(C(F)(F)F)n(-c2ccc(N)cn2)n1.CCOc1cc(C(F)(F)F)n(-c2ccc(NC(=O)c3cccc(C#N)c3)cn2)n1.N#Cc1cccc(C(=O)Cl)c1
InChIInChI=1S/C19H14F3N5O2.C11H11F3N4O.C8H4ClNO/c1-2-29-17-9-15(19(20,21)22)27(26-17)16-7-6-14(11-24-16)25-18(28)13-5-3-4-12(8-13)10-23;1-2-19-10-5-8(11(12,13)14)18(17-10)9-4-3-7(15)6-16-9;9-8(11)7-3-1-2-6(4-7)5-10/h3-9,11H,2H2,1H3,(H,25,28);3-6H,2,15H2,1H3;1-4H
InChIKeyYSTNBIZFKGCAKH-UHFFFAOYSA-N
MW839.16 g/mol
LogP8.01
Rot. Bonds9

About 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine

3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (PubChem CID 162005389) has the molecular formula C38H29ClF6N10O4 and a molecular weight of 839.16 g/mol. Its IUPAC name is 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
PubChem CID162005389
Molecular FormulaC38H29ClF6N10O4
Molecular Weight839.16 g/mol
Exact Mass838.20
IUPAC Name3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
SMILESCCOc1cc(C(F)(F)F)n(-c2ccc(N)cn2)n1.CCOc1cc(C(F)(F)F)n(-c2ccc(NC(=O)c3cccc(C#N)c3)cn2)n1.N#Cc1cccc(C(=O)Cl)c1
InChIInChI=1S/C19H14F3N5O2.C11H11F3N4O.C8H4ClNO/c1-2-29-17-9-15(19(20,21)22)27(26-17)16-7-6-14(11-24-16)25-18(28)13-5-3-4-12(8-13)10-23;1-2-19-10-5-8(11(12,13)14)18(17-10)9-4-3-7(15)6-16-9;9-8(11)7-3-1-2-6(4-7)5-10/h3-9,11H,2H2,1H3,(H,25,28);3-6H,2,15H2,1H3;1-4H
InChIKeyYSTNBIZFKGCAKH-UHFFFAOYSA-N
XLogP8.01
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.16
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine with MolForge

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Related Compounds

3-cyano-N-[6-(2-methoxyethoxy)-3-pyridinyl]benzamide
CID 43069880
3-cyano-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
CID 91629091
3-cyano-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 18143195
3-amino-N-[6-[3-(4H-azepin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide
CID 143484546
3-cyano-N-[6-(dimethylamino)-3-pyridinyl]benzamide
CID 30272011
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
3-cyano-N-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337556
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669
3-cyano-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 31520219
1-[5-[(3-cyanobenzoyl)amino]-2-pyridinyl]piperidine-3-carboxamide
CID 86988880
N-[3,5-bis(trifluoromethyl)phenyl]-3-ethoxybenzamide
CID 1371534
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 42474443

Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
The IUPAC name of 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (CID 162005389) is 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine.
What is the SMILES notation for 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
The canonical SMILES for 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine is CCOc1cc(C(F)(F)F)n(-c2ccc(N)cn2)n1.CCOc1cc(C(F)(F)F)n(-c2ccc(NC(=O)c3cccc(C#N)c3)cn2)n1.N#Cc1cccc(C(=O)Cl)c1.
What is the InChIKey of 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
The InChIKey is YSTNBIZFKGCAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2.C11H11F3N4O.C8H4ClNO/c1-2-29-17-9-15(19(20,21)22)27(26-17)16-7-6-14(11-24-16)25-18(28)13-5-3-4-12(8-13)10-23;1-2-19-10-5-8(11(12,13)14)18(17-10)9-4-3-7(15)6-16-9;9-8(11)7-3-1-2-6(4-7)5-10/h3-9,11H,2H2,1H3,(H,25,28);3-6H,2,15H2,1H3;1-4H.
What are the key properties of 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?
3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine has a molecular weight of 839.16 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzoyl chloride;3-cyano-N-[6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;6-[3-ethoxy-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine is sourced from PubChem (CID 162005389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).