1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide

C28H36F3N5O5 — CID 10153133

IUPAC1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
SMILESCOc1cccc(-n2ncc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)c2C)c1
InChIInChI=1S/C28H36F3N5O5/c1-15(2)22(24(37)28(29,30)31)33-26(39)21-11-8-12-35(21)27(40)23(16(3)4)34-25(38)20-14-32-36(17(20)5)18-9-7-10-19(13-18)41-6/h7,9-10,13-16,21-23H,8,11-12H2,1-6H3,(H,33,39)(H,34,38)/t21-,22-,23-/m0/s1
InChIKeyXETNWCJJAUJCQN-VABKMULXSA-N
MW579.62 g/mol
LogP3.21
Rot. Bonds10

About 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide

1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide (PubChem CID 10153133) has the molecular formula C28H36F3N5O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
PubChem CID10153133
Molecular FormulaC28H36F3N5O5
Molecular Weight579.62 g/mol
Exact Mass579.27
IUPAC Name1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
SMILESCOc1cccc(-n2ncc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)c2C)c1
InChIInChI=1S/C28H36F3N5O5/c1-15(2)22(24(37)28(29,30)31)33-26(39)21-11-8-12-35(21)27(40)23(16(3)4)34-25(38)20-14-32-36(17(20)5)18-9-7-10-19(13-18)41-6/h7,9-10,13-16,21-23H,8,11-12H2,1-6H3,(H,33,39)(H,34,38)/t21-,22-,23-/m0/s1
InChIKeyXETNWCJJAUJCQN-VABKMULXSA-N
XLogP3.21
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide (CID 10153133) is 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide is COc1cccc(-n2ncc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)c2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
The InChIKey is XETNWCJJAUJCQN-VABKMULXSA-N. The full InChI is InChI=1S/C28H36F3N5O5/c1-15(2)22(24(37)28(29,30)31)33-26(39)21-11-8-12-35(21)27(40)23(16(3)4)34-25(38)20-14-32-36(17(20)5)18-9-7-10-19(13-18)41-6/h7,9-10,13-16,21-23H,8,11-12H2,1-6H3,(H,33,39)(H,34,38)/t21-,22-,23-/m0/s1.
What are the key properties of 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?
1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 10153133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).