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

C29H34F4IN7O3 — CID 172768766

IUPACN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)[N+]1(C)C.[I-]
InChIInChI=1S/C29H33F4N7O3.HI/c1-17-15-39(16-18(2)40(17,3)4)25-11-23(30)20(19-12-35-28(36-13-19)38-5-7-43-8-6-38)9-24(25)37-27(42)21-14-34-26(41)10-22(21)29(31,32)33;/h9-14,17-18H,5-8,15-16H2,1-4H3,(H-,34,37,41,42);1H/t17-,18+;
InChIKeyMQZVNNWELHAXIS-GNXQHMNLSA-N
MW731.53 g/mol
LogP0.76
Rot. Bonds5

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide (PubChem CID 172768766) has the molecular formula C29H34F4IN7O3 and a molecular weight of 731.53 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide
PubChem CID172768766
Molecular FormulaC29H34F4IN7O3
Molecular Weight731.53 g/mol
Exact Mass731.17
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)[N+]1(C)C.[I-]
InChIInChI=1S/C29H33F4N7O3.HI/c1-17-15-39(16-18(2)40(17,3)4)25-11-23(30)20(19-12-35-28(36-13-19)38-5-7-43-8-6-38)9-24(25)37-27(42)21-14-34-26(41)10-22(21)29(31,32)33;/h9-14,17-18H,5-8,15-16H2,1-4H3,(H-,34,37,41,42);1H/t17-,18+;
InChIKeyMQZVNNWELHAXIS-GNXQHMNLSA-N
XLogP0.76
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.53
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide?
The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide (CID 172768766) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide.
What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide?
The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)[N+]1(C)C.[I-].
What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide?
The InChIKey is MQZVNNWELHAXIS-GNXQHMNLSA-N. The full InChI is InChI=1S/C29H33F4N7O3.HI/c1-17-15-39(16-18(2)40(17,3)4)25-11-23(30)20(19-12-35-28(36-13-19)38-5-7-43-8-6-38)9-24(25)37-27(42)21-14-34-26(41)10-22(21)29(31,32)33;/h9-14,17-18H,5-8,15-16H2,1-4H3,(H-,34,37,41,42);1H/t17-,18+;.
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide?
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide has a molecular weight of 731.53 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide is sourced from PubChem (CID 172768766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).