N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C25H24F5N5O3 — CID 164608147

IUPACN-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CC(F)C(=O)N=C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C25H24F5N5O3/c1-12-10-35(11-13(2)34(12)3)21-7-18(26)15(14-4-19(27)24(38)32-8-14)5-20(21)33-23(37)16-9-31-22(36)6-17(16)25(28,29)30/h4-9,12-13,16,19H,10-11H2,1-3H3,(H,33,37)/t12-,13+,16?,19?
InChIKeyYCVLRMGAWFCBPD-KMNGMJPCSA-N
MW537.49 g/mol
LogP3.34
Rot. Bonds4

About N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608147) has the molecular formula C25H24F5N5O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608147
Molecular FormulaC25H24F5N5O3
Molecular Weight537.49 g/mol
Exact Mass537.18
IUPAC NameN-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CC(F)C(=O)N=C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C25H24F5N5O3/c1-12-10-35(11-13(2)34(12)3)21-7-18(26)15(14-4-19(27)24(38)32-8-14)5-20(21)33-23(37)16-9-31-22(36)6-17(16)25(28,29)30/h4-9,12-13,16,19H,10-11H2,1-3H3,(H,33,37)/t12-,13+,16?,19?
InChIKeyYCVLRMGAWFCBPD-KMNGMJPCSA-N
XLogP3.34
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608147) is N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CC(F)C(=O)N=C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is YCVLRMGAWFCBPD-KMNGMJPCSA-N. The full InChI is InChI=1S/C25H24F5N5O3/c1-12-10-35(11-13(2)34(12)3)21-7-18(26)15(14-4-19(27)24(38)32-8-14)5-20(21)33-23(37)16-9-31-22(36)6-17(16)25(28,29)30/h4-9,12-13,16,19H,10-11H2,1-3H3,(H,33,37)/t12-,13+,16?,19?.
What are the key properties of N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(3-fluoro-2-oxo-3H-pyridin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).