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

C29H32F4N6O3 — CID 164607833

IUPACN-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-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(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O3/c1-17-15-39(16-18(2)37(17)3)25-12-23(30)20(19-4-5-26(34-13-19)38-6-8-42-9-7-38)10-24(25)36-28(41)21-14-35-27(40)11-22(21)29(31,32)33/h4-5,10-14,17-18,21H,6-9,15-16H2,1-3H3,(H,36,41)/t17-,18+,21?
InChIKeyAKQSRGCQABATOV-HTZLVSCSSA-N
MW588.61 g/mol
LogP3.91
Rot. Bonds5

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

N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607833) has the molecular formula C29H32F4N6O3 and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607833
Molecular FormulaC29H32F4N6O3
Molecular Weight588.61 g/mol
Exact Mass588.25
IUPAC NameN-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-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(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O3/c1-17-15-39(16-18(2)37(17)3)25-12-23(30)20(19-4-5-26(34-13-19)38-6-8-42-9-7-38)10-24(25)36-28(41)21-14-35-27(40)11-22(21)29(31,32)33/h4-5,10-14,17-18,21H,6-9,15-16H2,1-3H3,(H,36,41)/t17-,18+,21?
InChIKeyAKQSRGCQABATOV-HTZLVSCSSA-N
XLogP3.91
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607833) is N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is AKQSRGCQABATOV-HTZLVSCSSA-N. The full InChI is InChI=1S/C29H32F4N6O3/c1-17-15-39(16-18(2)37(17)3)25-12-23(30)20(19-4-5-26(34-13-19)38-6-8-42-9-7-38)10-24(25)36-28(41)21-14-35-27(40)11-22(21)29(31,32)33/h4-5,10-14,17-18,21H,6-9,15-16H2,1-3H3,(H,36,41)/t17-,18+,21?.
What are the key properties of N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).