N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

C35H47F4N7O3S — CID 138551649

IUPACN-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nccc(-c3cc(NC(=O)c4cnc(OCCS(C)(C)C)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)n2)C[C@H](C)O1
InChIInChI=1S/C35H47F4N7O3S/c1-21-17-45(18-22(2)44(21)5)31-15-28(36)25(29-9-10-40-34(43-29)46-19-23(3)49-24(4)20-46)13-30(31)42-33(47)26-16-41-32(14-27(26)35(37,38)39)48-11-12-50(6,7)8/h9-10,13-16,21-24H,11-12,17-20H2,1-8H3,(H,42,47)/t21-,22+,23-,24+
InChIKeyVPVXXOMUEVYBLQ-WAPCQROESA-N
MW721.87 g/mol
LogP6.16
Rot. Bonds9

About N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138551649) has the molecular formula C35H47F4N7O3S and a molecular weight of 721.87 g/mol. Its IUPAC name is N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
PubChem CID138551649
Molecular FormulaC35H47F4N7O3S
Molecular Weight721.87 g/mol
Exact Mass721.34
IUPAC NameN-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nccc(-c3cc(NC(=O)c4cnc(OCCS(C)(C)C)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)n2)C[C@H](C)O1
InChIInChI=1S/C35H47F4N7O3S/c1-21-17-45(18-22(2)44(21)5)31-15-28(36)25(29-9-10-40-34(43-29)46-19-23(3)49-24(4)20-46)13-30(31)42-33(47)26-16-41-32(14-27(26)35(37,38)39)48-11-12-50(6,7)8/h9-10,13-16,21-24H,11-12,17-20H2,1-8H3,(H,42,47)/t21-,22+,23-,24+
InChIKeyVPVXXOMUEVYBLQ-WAPCQROESA-N
XLogP6.16
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.87
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138551649) is N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is C[C@@H]1CN(c2nccc(-c3cc(NC(=O)c4cnc(OCCS(C)(C)C)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)n2)C[C@H](C)O1.
What is the InChIKey of N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is VPVXXOMUEVYBLQ-WAPCQROESA-N. The full InChI is InChI=1S/C35H47F4N7O3S/c1-21-17-45(18-22(2)44(21)5)31-15-28(36)25(29-9-10-40-34(43-29)46-19-23(3)49-24(4)20-46)13-30(31)42-33(47)26-16-41-32(14-27(26)35(37,38)39)48-11-12-50(6,7)8/h9-10,13-16,21-24H,11-12,17-20H2,1-8H3,(H,42,47)/t21-,22+,23-,24+.
What are the key properties of N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 721.87 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138551649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).