5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide

C26H27F3N6O2 — CID 118009697

IUPAC5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1
InChIInChI=1S/C26H27F3N6O2/c1-16-3-4-17(10-23(16)32-21-9-18(24(30)36)14-31-15-21)25(37)33-20-11-19(26(27,28)29)12-22(13-20)35-7-5-34(2)6-8-35/h3-4,9-15,32H,5-8H2,1-2H3,(H2,30,36)(H,33,37)
InChIKeyUYMHKSOBTXSBFR-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.26
Rot. Bonds6

About 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide

5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide (PubChem CID 118009697) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
PubChem CID118009697
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1
InChIInChI=1S/C26H27F3N6O2/c1-16-3-4-17(10-23(16)32-21-9-18(24(30)36)14-31-15-21)25(37)33-20-11-19(26(27,28)29)12-22(13-20)35-7-5-34(2)6-8-35/h3-4,9-15,32H,5-8H2,1-2H3,(H2,30,36)(H,33,37)
InChIKeyUYMHKSOBTXSBFR-UHFFFAOYSA-N
XLogP4.26
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25129395
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366515
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-9-yloxy)benzamide
CID 135385325
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46181493
N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 162600455
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176118
4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
CID 25181937
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153274
N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 71035100

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide?
The IUPAC name of 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide (CID 118009697) is 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1.
What is the InChIKey of 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide?
The InChIKey is UYMHKSOBTXSBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-16-3-4-17(10-23(16)32-21-9-18(24(30)36)14-31-15-21)25(37)33-20-11-19(26(27,28)29)12-22(13-20)35-7-5-34(2)6-8-35/h3-4,9-15,32H,5-8H2,1-2H3,(H2,30,36)(H,33,37).
What are the key properties of 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide?
5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 118009697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).