(2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide

C26H34F3N7O4 — CID 69337232

IUPAC(2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H34F3N7O4/c1-34-13-5-7-20(34)24(37)35(2)19-11-9-17(10-12-19)14-30-23-21(36(38)39)16-32-25(33-23)31-15-18-6-3-4-8-22(18)40-26(27,28)29/h3-4,6,8,16-17,19-20H,5,7,9-15H2,1-2H3,(H2,30,31,32,33)/t17?,19?,20-/m0/s1
InChIKeyVISLEMHDMYERCU-UUKMXZOPSA-N
MW565.60 g/mol
LogP4.42
Rot. Bonds10

About (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 69337232) has the molecular formula C26H34F3N7O4 and a molecular weight of 565.60 g/mol. Its IUPAC name is (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID69337232
Molecular FormulaC26H34F3N7O4
Molecular Weight565.60 g/mol
Exact Mass565.26
IUPAC Name(2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H34F3N7O4/c1-34-13-5-7-20(34)24(37)35(2)19-11-9-17(10-12-19)14-30-23-21(36(38)39)16-32-25(33-23)31-15-18-6-3-4-8-22(18)40-26(27,28)29/h3-4,6,8,16-17,19-20H,5,7,9-15H2,1-2H3,(H2,30,31,32,33)/t17?,19?,20-/m0/s1
InChIKeyVISLEMHDMYERCU-UUKMXZOPSA-N
XLogP4.42
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
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'}

Analyze (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (CID 69337232) is (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1C)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is VISLEMHDMYERCU-UUKMXZOPSA-N. The full InChI is InChI=1S/C26H34F3N7O4/c1-34-13-5-7-20(34)24(37)35(2)19-11-9-17(10-12-19)14-30-23-21(36(38)39)16-32-25(33-23)31-15-18-6-3-4-8-22(18)40-26(27,28)29/h3-4,6,8,16-17,19-20H,5,7,9-15H2,1-2H3,(H2,30,31,32,33)/t17?,19?,20-/m0/s1.
What are the key properties of (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
(2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,1-dimethyl-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69337232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).