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

C34H40F4N8O3 — CID 138542333

IUPACN-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(C3=CCCN(c4ncc(CN5CCOCC5)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C34H40F4N8O3/c1-21-17-46(18-22(2)43(21)3)30-13-28(35)25(11-29(30)42-32(48)26-16-39-31(47)12-27(26)34(36,37)38)24-5-4-6-45(20-24)33-40-14-23(15-41-33)19-44-7-9-49-10-8-44/h5,11-16,21-22H,4,6-10,17-20H2,1-3H3,(H,39,47)(H,42,48)
InChIKeyCVSYIAGQTXDESY-UHFFFAOYSA-N
MW684.74 g/mol
LogP4.23
Rot. Bonds7

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

N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542333) has the molecular formula C34H40F4N8O3 and a molecular weight of 684.74 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-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-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138542333
Molecular FormulaC34H40F4N8O3
Molecular Weight684.74 g/mol
Exact Mass684.32
IUPAC NameN-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(C3=CCCN(c4ncc(CN5CCOCC5)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C34H40F4N8O3/c1-21-17-46(18-22(2)43(21)3)30-13-28(35)25(11-29(30)42-32(48)26-16-39-31(47)12-27(26)34(36,37)38)24-5-4-6-45(20-24)33-40-14-23(15-41-33)19-44-7-9-49-10-8-44/h5,11-16,21-22H,4,6-10,17-20H2,1-3H3,(H,39,47)(H,42,48)
InChIKeyCVSYIAGQTXDESY-UHFFFAOYSA-N
XLogP4.23
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.74
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-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-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-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-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542333) is N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-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-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-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-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(C3=CCCN(c4ncc(CN5CCOCC5)cn4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.
What is the InChIKey of N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is CVSYIAGQTXDESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4N8O3/c1-21-17-46(18-22(2)43(21)3)30-13-28(35)25(11-29(30)42-32(48)26-16-39-31(47)12-27(26)34(36,37)38)24-5-4-6-45(20-24)33-40-14-23(15-41-33)19-44-7-9-49-10-8-44/h5,11-16,21-22H,4,6-10,17-20H2,1-3H3,(H,39,47)(H,42,48).
What are the key properties of N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 684.74 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).