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

C30H34F4N6O3 — CID 138541986

IUPACN-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ncc(CN2CC=C(c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)CC2)o1
InChIInChI=1S/C30H34F4N6O3/c1-17-14-40(15-18(2)38(17)4)27-11-25(31)22(20-5-7-39(8-6-20)16-21-12-35-19(3)43-21)9-26(27)37-29(42)23-13-36-28(41)10-24(23)30(32,33)34/h5,9-13,17-18H,6-8,14-16H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyJTBWGLCRXAWEJB-UHFFFAOYSA-N
MW602.63 g/mol
LogP4.90
Rot. Bonds6

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

N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138541986) has the molecular formula C30H34F4N6O3 and a molecular weight of 602.63 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138541986
Molecular FormulaC30H34F4N6O3
Molecular Weight602.63 g/mol
Exact Mass602.26
IUPAC NameN-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ncc(CN2CC=C(c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)CC2)o1
InChIInChI=1S/C30H34F4N6O3/c1-17-14-40(15-18(2)38(17)4)27-11-25(31)22(20-5-7-39(8-6-20)16-21-12-35-19(3)43-21)9-26(27)37-29(42)23-13-36-28(41)10-24(23)30(32,33)34/h5,9-13,17-18H,6-8,14-16H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyJTBWGLCRXAWEJB-UHFFFAOYSA-N
XLogP4.90
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138541986) is N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ncc(CN2CC=C(c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)CC2)o1.
What is the InChIKey of N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is JTBWGLCRXAWEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N6O3/c1-17-14-40(15-18(2)38(17)4)27-11-25(31)22(20-5-7-39(8-6-20)16-21-12-35-19(3)43-21)9-26(27)37-29(42)23-13-36-28(41)10-24(23)30(32,33)34/h5,9-13,17-18H,6-8,14-16H2,1-4H3,(H,36,41)(H,37,42).
What are the key properties of N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 602.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138541986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).