N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C23H20F3N7O — CID 130404989

IUPACN-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cnc(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C23H20F3N7O/c1-14-2-3-18(31-22(34)17-9-20(23(24,25)26)32-30-13-17)10-19(14)16-8-15(11-27)21(29-12-16)33-6-4-28-5-7-33/h2-3,8-10,12-13,28H,4-7H2,1H3,(H,31,34)
InChIKeyHDVZULDAIXYSDF-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.40
Rot. Bonds4

About N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 130404989) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID130404989
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC NameN-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cnc(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C23H20F3N7O/c1-14-2-3-18(31-22(34)17-9-20(23(24,25)26)32-30-13-17)10-19(14)16-8-15(11-27)21(29-12-16)33-6-4-28-5-7-33/h2-3,8-10,12-13,28H,4-7H2,1H3,(H,31,34)
InChIKeyHDVZULDAIXYSDF-UHFFFAOYSA-N
XLogP3.40
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-5-methylhex-3-enamide
CID 155216219
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90461223
N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide
CID 140809745
N-(4-methyl-3-propan-2-ylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170149216
(E,2E)-N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-fluoro-4,5-dimethyl-2-[(methylideneamino)methylidene]hex-3-enamide
CID 139435426
6-(2-cyanopropan-2-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridazine-4-carboxamide
CID 163513744
N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-methylsulfonylbenzamide
CID 130405118
N-[5-(5-cyano-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130417877
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
CID 155216212
N-[5-[5-cyano-6-(2-oxo-1-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130405140
N-[5-[5-cyano-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[5-[5-cyano-6-(oxan-4-ylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[5-[5-cyano-6-[[(3R)-oxolan-3-yl]amino]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[5-[5-cyano-6-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[5-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[5-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 160679846
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 130404989) is N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cnc(N2CCNCC2)c(C#N)c1.
What is the InChIKey of N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is HDVZULDAIXYSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O/c1-14-2-3-18(31-22(34)17-9-20(23(24,25)26)32-30-13-17)10-19(14)16-8-15(11-27)21(29-12-16)33-6-4-28-5-7-33/h2-3,8-10,12-13,28H,4-7H2,1H3,(H,31,34).
What are the key properties of N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 467.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 130404989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).