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

C28H31F4N7O3 — CID 164607809

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-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(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H31F4N7O3/c1-16-14-39(15-17(2)37(16)3)24-10-22(29)19(18-11-34-27(35-12-18)38-4-6-42-7-5-38)8-23(24)36-26(41)20-13-33-25(40)9-21(20)28(30,31)32/h8-13,16-17,20H,4-7,14-15H2,1-3H3,(H,36,41)/t16-,17+,20?
InChIKeyLTTISGLVNFZUHI-XEWABKELSA-N
MW589.59 g/mol
LogP3.30
Rot. Bonds5

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607809) has the molecular formula C28H31F4N7O3 and a molecular weight of 589.59 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607809
Molecular FormulaC28H31F4N7O3
Molecular Weight589.59 g/mol
Exact Mass589.24
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-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(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H31F4N7O3/c1-16-14-39(15-17(2)37(16)3)24-10-22(29)19(18-11-34-27(35-12-18)38-4-6-42-7-5-38)8-23(24)36-26(41)20-13-33-25(40)9-21(20)28(30,31)32/h8-13,16-17,20H,4-7,14-15H2,1-3H3,(H,36,41)/t16-,17+,20?
InChIKeyLTTISGLVNFZUHI-XEWABKELSA-N
XLogP3.30
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607809) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-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-(2-morpholin-4-ylpyrimidin-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(-c3cnc(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-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is LTTISGLVNFZUHI-XEWABKELSA-N. The full InChI is InChI=1S/C28H31F4N7O3/c1-16-14-39(15-17(2)37(16)3)24-10-22(29)19(18-11-34-27(35-12-18)38-4-6-42-7-5-38)8-23(24)36-26(41)20-13-33-25(40)9-21(20)28(30,31)32/h8-13,16-17,20H,4-7,14-15H2,1-3H3,(H,36,41)/t16-,17+,20?.
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-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 589.59 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-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 164607809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).