(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C18H20ClFN8O4 — CID 90348506

IUPAC(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H](CNC(=O)Cn3cnc([N+](=O)[O-])c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C18H20ClFN8O4/c19-18-23-4-11(20)17(26-18)25-15-10-2-8(14(15)16(21)30)1-9(10)3-22-13(29)6-27-5-12(24-7-27)28(31)32/h4-5,7-10,14-15H,1-3,6H2,(H2,21,30)(H,22,29)(H,23,25,26)/t8-,9+,10-,14+,15-/m1/s1
InChIKeyBFLXODDHUQDFSM-WSOUCCKQSA-N
MW466.86 g/mol
LogP0.73
Rot. Bonds8

About (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 90348506) has the molecular formula C18H20ClFN8O4 and a molecular weight of 466.86 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID90348506
Molecular FormulaC18H20ClFN8O4
Molecular Weight466.86 g/mol
Exact Mass466.13
IUPAC Name(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H](CNC(=O)Cn3cnc([N+](=O)[O-])c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C18H20ClFN8O4/c19-18-23-4-11(20)17(26-18)25-15-10-2-8(14(15)16(21)30)1-9(10)3-22-13(29)6-27-5-12(24-7-27)28(31)32/h4-5,7-10,14-15H,1-3,6H2,(H2,21,30)(H,22,29)(H,23,25,26)/t8-,9+,10-,14+,15-/m1/s1
InChIKeyBFLXODDHUQDFSM-WSOUCCKQSA-N
XLogP0.73
TPSA170.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 50.73
H-Bond Donors ≤ 53
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 (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086718
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 141257685
(1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086736
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[(3-nitrosophenyl)sulfonylamino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086738
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 91548168
(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 86659790
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985
(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086635
(1S,2S,3S,4S,5R)-5-[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 90359677
[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 58531998
(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 90348491
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 90348506) is (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@H]1[C@@H]2C[C@@H](CNC(=O)Cn3cnc([N+](=O)[O-])c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BFLXODDHUQDFSM-WSOUCCKQSA-N. The full InChI is InChI=1S/C18H20ClFN8O4/c19-18-23-4-11(20)17(26-18)25-15-10-2-8(14(15)16(21)30)1-9(10)3-22-13(29)6-27-5-12(24-7-27)28(31)32/h4-5,7-10,14-15H,1-3,6H2,(H2,21,30)(H,22,29)(H,23,25,26)/t8-,9+,10-,14+,15-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 466.86 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 90348506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).