N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C28H28F5N7O3 — CID 155355044

IUPACN-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCOc1cnc(N2CC=C(c3c(F)cc(N4CCN(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)C2)nc1
InChIInChI=1S/C28H28F5N7O3/c1-15-13-39(7-6-38(15)2)21-9-20(29)23(16-4-5-40(14-16)27-35-10-17(43-3)11-36-27)24(30)25(21)37-26(42)18-12-34-22(41)8-19(18)28(31,32)33/h4,8-12,15H,5-7,13-14H2,1-3H3,(H,34,41)(H,37,42)
InChIKeyUVRWLPVGVRHTRR-UHFFFAOYSA-N
MW605.57 g/mol
LogP3.77
Rot. Bonds6

About N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155355044) has the molecular formula C28H28F5N7O3 and a molecular weight of 605.57 g/mol. Its IUPAC name is N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155355044
Molecular FormulaC28H28F5N7O3
Molecular Weight605.57 g/mol
Exact Mass605.22
IUPAC NameN-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCOc1cnc(N2CC=C(c3c(F)cc(N4CCN(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)C2)nc1
InChIInChI=1S/C28H28F5N7O3/c1-15-13-39(7-6-38(15)2)21-9-20(29)23(16-4-5-40(14-16)27-35-10-17(43-3)11-36-27)24(30)25(21)37-26(42)18-12-34-22(41)8-19(18)28(31,32)33/h4,8-12,15H,5-7,13-14H2,1-3H3,(H,34,41)(H,37,42)
InChIKeyUVRWLPVGVRHTRR-UHFFFAOYSA-N
XLogP3.77
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155355044) is N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is COc1cnc(N2CC=C(c3c(F)cc(N4CCN(C)C(C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3F)C2)nc1.
What is the InChIKey of N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is UVRWLPVGVRHTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O3/c1-15-13-39(7-6-38(15)2)21-9-20(29)23(16-4-5-40(14-16)27-35-10-17(43-3)11-36-27)24(30)25(21)37-26(42)18-12-34-22(41)8-19(18)28(31,32)33/h4,8-12,15H,5-7,13-14H2,1-3H3,(H,34,41)(H,37,42).
What are the key properties of N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 605.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155355044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).