N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid

C44H37F6N9O6 — CID 158700581

IUPACN-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2cc(C#N)ccn2)c(F)c1.Cc1ccc(C(=O)Nc2cc(CN)ccn2)c(F)c1.Cc1ccc(C(=O)O)c(F)c1.N#Cc1ccnc(N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14FN3O.C14H10FN3O.C8H7FO2.C6H5N3.C2HF3O2/c2*1-9-2-3-11(12(15)6-9)14(19)18-13-7-10(8-16)4-5-17-13;1-5-2-3-6(8(10)11)7(9)4-5;7-4-5-1-2-9-6(8)3-5;3-2(4,5)1(6)7/h2-7H,8,16H2,1H3,(H,17,18,19);2-7H,1H3,(H,17,18,19);2-4H,1H3,(H,10,11);1-3H,(H2,8,9);(H,6,7)
InChIKeyOZCJKVWPORUWGO-UHFFFAOYSA-N
MW901.82 g/mol
LogP7.89
Rot. Bonds6

About N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158700581) has the molecular formula C44H37F6N9O6 and a molecular weight of 901.82 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID158700581
Molecular FormulaC44H37F6N9O6
Molecular Weight901.82 g/mol
Exact Mass901.28
IUPAC NameN-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2cc(C#N)ccn2)c(F)c1.Cc1ccc(C(=O)Nc2cc(CN)ccn2)c(F)c1.Cc1ccc(C(=O)O)c(F)c1.N#Cc1ccnc(N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14FN3O.C14H10FN3O.C8H7FO2.C6H5N3.C2HF3O2/c2*1-9-2-3-11(12(15)6-9)14(19)18-13-7-10(8-16)4-5-17-13;1-5-2-3-6(8(10)11)7(9)4-5;7-4-5-1-2-9-6(8)3-5;3-2(4,5)1(6)7/h2-7H,8,16H2,1H3,(H,17,18,19);2-7H,1H3,(H,17,18,19);2-4H,1H3,(H,10,11);1-3H,(H2,8,9);(H,6,7)
InChIKeyOZCJKVWPORUWGO-UHFFFAOYSA-N
XLogP7.89
TPSA271.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500901.82
LogP ≤ 57.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10030016, Example 148
CID 68169197
(Z)-4-(1-(6-(5-fluoro-4-methylnicotinamido)pyridin-3-yl)prop-1-en-1-yl)benzoic acid
CID 71010088
4-[4-[[[5-[2-Fluoro-6-(trifluoromethyl)phenyl]pyridin-2-yl]amino]methyl]piperidine-1-carbonyl]benzoic acid
CID 44548685
4-[3-(Ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid
CID 53492349
4-[[2-(2-Piperazin-1-ylpyridin-4-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 66836793
2-Amino-5-[4-[[[5-cyano-3-[ethyl-(4-fluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 68160784
2-Amino-5-[4-[[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 68160788
4-{[(4-Carboxybenzoyl)amino]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidinium chloride
CID 68726953
4-[[1-[5-(Trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
CID 68726954
5-[4-[4-(1-aminoisoquinolin-7-yl)piperidine-1-carbonyl]phenyl]-1H-pyridin-2-one;4-(6-oxo-1H-pyridin-3-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 69988885
2-Amino-5-[4-[[[5-cyano-3-[1-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 77458903
4-[1-[6-[(5-Fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid
CID 77980419

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid (CID 158700581) is N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)Nc2cc(C#N)ccn2)c(F)c1.Cc1ccc(C(=O)Nc2cc(CN)ccn2)c(F)c1.Cc1ccc(C(=O)O)c(F)c1.N#Cc1ccnc(N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OZCJKVWPORUWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O.C14H10FN3O.C8H7FO2.C6H5N3.C2HF3O2/c2*1-9-2-3-11(12(15)6-9)14(19)18-13-7-10(8-16)4-5-17-13;1-5-2-3-6(8(10)11)7(9)4-5;7-4-5-1-2-9-6(8)3-5;3-2(4,5)1(6)7/h2-7H,8,16H2,1H3,(H,17,18,19);2-7H,1H3,(H,17,18,19);2-4H,1H3,(H,10,11);1-3H,(H2,8,9);(H,6,7).
What are the key properties of N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid?
N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 901.82 g/mol, XLogP of 7.89, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide;2-aminopyridine-4-carbonitrile;N-(4-cyano-2-pyridinyl)-2-fluoro-4-methylbenzamide;2-fluoro-4-methylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158700581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).