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

C24H30F3N7O4 — CID 69337617

IUPAC(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)[C@@H]1CCCN1
InChIInChI=1S/C24H30F3N7O4/c25-24(26,27)38-20-6-2-1-4-16(20)13-30-23-31-14-19(34(36)37)21(33-23)29-12-15-7-9-17(10-8-15)32-22(35)18-5-3-11-28-18/h1-2,4,6,14-15,17-18,28H,3,5,7-13H2,(H,32,35)(H2,29,30,31,33)/t15?,17?,18-/m0/s1
InChIKeyVWSGHLOTAKALDK-VJFUWPCTSA-N
MW537.54 g/mol
LogP3.73
Rot. Bonds10

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

(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 69337617) has the molecular formula C24H30F3N7O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is (2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID69337617
Molecular FormulaC24H30F3N7O4
Molecular Weight537.54 g/mol
Exact Mass537.23
IUPAC Name(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESO=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)[C@@H]1CCCN1
InChIInChI=1S/C24H30F3N7O4/c25-24(26,27)38-20-6-2-1-4-16(20)13-30-23-31-14-19(34(36)37)21(33-23)29-12-15-7-9-17(10-8-15)32-22(35)18-5-3-11-28-18/h1-2,4,6,14-15,17-18,28H,3,5,7-13H2,(H,32,35)(H2,29,30,31,33)/t15?,17?,18-/m0/s1
InChIKeyVWSGHLOTAKALDK-VJFUWPCTSA-N
XLogP3.73
TPSA143.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 53.73
H-Bond Donors ≤ 54
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)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide (CID 69337617) is (2S)-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-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is O=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is VWSGHLOTAKALDK-VJFUWPCTSA-N. The full InChI is InChI=1S/C24H30F3N7O4/c25-24(26,27)38-20-6-2-1-4-16(20)13-30-23-31-14-19(34(36)37)21(33-23)29-12-15-7-9-17(10-8-15)32-22(35)18-5-3-11-28-18/h1-2,4,6,14-15,17-18,28H,3,5,7-13H2,(H,32,35)(H2,29,30,31,33)/t15?,17?,18-/m0/s1.
What are the key properties of (2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69337617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).