tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C21H26F2N6O4 — CID 169033477

IUPACtert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])c(Nc2ccnc(C(F)F)c2)n1
InChIInChI=1S/C21H26F2N6O4/c1-13-12-27(20(30)33-21(2,3)4)9-10-28(13)17-6-5-16(29(31)32)19(26-17)25-14-7-8-24-15(11-14)18(22)23/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,24,25,26)/t13-/m0/s1
InChIKeyDWJOZBSAGPCMRT-ZDUSSCGKSA-N
MW464.47 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 169033477) has the molecular formula C21H26F2N6O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID169033477
Molecular FormulaC21H26F2N6O4
Molecular Weight464.47 g/mol
Exact Mass464.20
IUPAC Nametert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])c(Nc2ccnc(C(F)F)c2)n1
InChIInChI=1S/C21H26F2N6O4/c1-13-12-27(20(30)33-21(2,3)4)9-10-28(13)17-6-5-16(29(31)32)19(26-17)25-14-7-8-24-15(11-14)18(22)23/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,24,25,26)/t13-/m0/s1
InChIKeyDWJOZBSAGPCMRT-ZDUSSCGKSA-N
XLogP4.51
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 169033477) is tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])c(Nc2ccnc(C(F)F)c2)n1.
What is the InChIKey of tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is DWJOZBSAGPCMRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26F2N6O4/c1-13-12-27(20(30)33-21(2,3)4)9-10-28(13)17-6-5-16(29(31)32)19(26-17)25-14-7-8-24-15(11-14)18(22)23/h5-8,11,13,18H,9-10,12H2,1-4H3,(H,24,25,26)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169033477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).