N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C30H39F4N7O3 — CID 164608071

IUPACN-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1
InChIInChI=1S/C30H39F4N7O3/c1-5-39(4)20-6-7-40(16-20)26-10-24(31)21(19-11-36-29(37-12-19)41-14-17(2)44-18(3)15-41)8-25(26)38-28(43)22-13-35-27(42)9-23(22)30(32,33)34/h8,10-12,17-18,20,22-23H,5-7,9,13-16H2,1-4H3,(H,35,42)(H,38,43)/t17-,18+,20-,22?,23?/m1/s1
InChIKeyDUEGSXBZFRHSOC-VJIWPOLMSA-N
MW621.68 g/mol
LogP3.68
Rot. Bonds7

About N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608071) has the molecular formula C30H39F4N7O3 and a molecular weight of 621.68 g/mol. Its IUPAC name is N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608071
Molecular FormulaC30H39F4N7O3
Molecular Weight621.68 g/mol
Exact Mass621.31
IUPAC NameN-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1
InChIInChI=1S/C30H39F4N7O3/c1-5-39(4)20-6-7-40(16-20)26-10-24(31)21(19-11-36-29(37-12-19)41-14-17(2)44-18(3)15-41)8-25(26)38-28(43)22-13-35-27(42)9-23(22)30(32,33)34/h8,10-12,17-18,20,22-23H,5-7,9,13-16H2,1-4H3,(H,35,42)(H,38,43)/t17-,18+,20-,22?,23?/m1/s1
InChIKeyDUEGSXBZFRHSOC-VJIWPOLMSA-N
XLogP3.68
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.68
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-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-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608071) is N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is CCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1.
What is the InChIKey of N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is DUEGSXBZFRHSOC-VJIWPOLMSA-N. The full InChI is InChI=1S/C30H39F4N7O3/c1-5-39(4)20-6-7-40(16-20)26-10-24(31)21(19-11-36-29(37-12-19)41-14-17(2)44-18(3)15-41)8-25(26)38-28(43)22-13-35-27(42)9-23(22)30(32,33)34/h8,10-12,17-18,20,22-23H,5-7,9,13-16H2,1-4H3,(H,35,42)(H,38,43)/t17-,18+,20-,22?,23?/m1/s1.
What are the key properties of N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 621.68 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).