N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H32F3N7O3 — CID 127047791

IUPACN-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3N7O3/c1-34-4-7-36(8-5-34)24-3-2-19(20-16-32-37(18-20)9-6-35-10-12-40-13-11-35)14-23(24)33-26(39)21-17-31-25(38)15-22(21)27(28,29)30/h2-3,14-18H,4-13H2,1H3,(H,31,38)(H,33,39)
InChIKeyYKVQAEICJDUVNC-UHFFFAOYSA-N
MW559.59 g/mol
LogP2.59
Rot. Bonds7

About N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 127047791) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID127047791
Molecular FormulaC27H32F3N7O3
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3N7O3/c1-34-4-7-36(8-5-34)24-3-2-19(20-16-32-37(18-20)9-6-35-10-12-40-13-11-35)14-23(24)33-26(39)21-17-31-25(38)15-22(21)27(28,29)30/h2-3,14-18H,4-13H2,1H3,(H,31,38)(H,33,39)
InChIKeyYKVQAEICJDUVNC-UHFFFAOYSA-N
XLogP2.59
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 127047791) is N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is YKVQAEICJDUVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-34-4-7-36(8-5-34)24-3-2-19(20-16-32-37(18-20)9-6-35-10-12-40-13-11-35)14-23(24)33-26(39)21-17-31-25(38)15-22(21)27(28,29)30/h2-3,14-18H,4-13H2,1H3,(H,31,38)(H,33,39).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 127047791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).