(2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide

C26H34F3N7O4 — CID 69057143

IUPAC(2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1OC(F)(F)F)c1ncc([N+](=O)[O-])c(N(C)CC2CCC(N3CCC[C@H]3C(N)=O)CC2)n1
InChIInChI=1S/C26H34F3N7O4/c1-33(15-17-9-11-19(12-10-17)35-13-5-7-20(35)23(30)37)24-21(36(38)39)14-31-25(32-24)34(2)16-18-6-3-4-8-22(18)40-26(27,28)29/h3-4,6,8,14,17,19-20H,5,7,9-13,15-16H2,1-2H3,(H2,30,37)/t17?,19?,20-/m0/s1
InChIKeyLJAMGACEKLWCRZ-UUKMXZOPSA-N
MW565.60 g/mol
LogP3.86
Rot. Bonds10

About (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 69057143) has the molecular formula C26H34F3N7O4 and a molecular weight of 565.60 g/mol. Its IUPAC name is (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID69057143
Molecular FormulaC26H34F3N7O4
Molecular Weight565.60 g/mol
Exact Mass565.26
IUPAC Name(2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1OC(F)(F)F)c1ncc([N+](=O)[O-])c(N(C)CC2CCC(N3CCC[C@H]3C(N)=O)CC2)n1
InChIInChI=1S/C26H34F3N7O4/c1-33(15-17-9-11-19(12-10-17)35-13-5-7-20(35)23(30)37)24-21(36(38)39)14-31-25(32-24)34(2)16-18-6-3-4-8-22(18)40-26(27,28)29/h3-4,6,8,14,17,19-20H,5,7,9-13,15-16H2,1-2H3,(H2,30,37)/t17?,19?,20-/m0/s1
InChIKeyLJAMGACEKLWCRZ-UUKMXZOPSA-N
XLogP3.86
TPSA130.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (CID 69057143) is (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1OC(F)(F)F)c1ncc([N+](=O)[O-])c(N(C)CC2CCC(N3CCC[C@H]3C(N)=O)CC2)n1.
What is the InChIKey of (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is LJAMGACEKLWCRZ-UUKMXZOPSA-N. The full InChI is InChI=1S/C26H34F3N7O4/c1-33(15-17-9-11-19(12-10-17)35-13-5-7-20(35)23(30)37)24-21(36(38)39)14-31-25(32-24)34(2)16-18-6-3-4-8-22(18)40-26(27,28)29/h3-4,6,8,14,17,19-20H,5,7,9-13,15-16H2,1-2H3,(H2,30,37)/t17?,19?,20-/m0/s1.
What are the key properties of (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69057143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).