[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate

C20H18F2N8O5 — CID 162378032

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C20H18F2N8O5/c1-9(12-5-10(21)7-24-17(12)22)35-20(32)26-18-16(27-28-29(18)2)14-4-3-11(8-23-14)25-19(31)13-6-15(13)30(33)34/h3-5,7-9,13,15H,6H2,1-2H3,(H,25,31)(H,26,32)/t9-,13-,15-/m1/s1
InChIKeyUMSBFJLYTLLCNQ-XXLQHYSLSA-N
MW488.41 g/mol
LogP2.46
Rot. Bonds7

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162378032) has the molecular formula C20H18F2N8O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID162378032
Molecular FormulaC20H18F2N8O5
Molecular Weight488.41 g/mol
Exact Mass488.14
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C20H18F2N8O5/c1-9(12-5-10(21)7-24-17(12)22)35-20(32)26-18-16(27-28-29(18)2)14-4-3-11(8-23-14)25-19(31)13-6-15(13)30(33)34/h3-5,7-9,13,15H,6H2,1-2H3,(H,25,31)(H,26,32)/t9-,13-,15-/m1/s1
InChIKeyUMSBFJLYTLLCNQ-XXLQHYSLSA-N
XLogP2.46
TPSA167.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162378032) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is UMSBFJLYTLLCNQ-XXLQHYSLSA-N. The full InChI is InChI=1S/C20H18F2N8O5/c1-9(12-5-10(21)7-24-17(12)22)35-20(32)26-18-16(27-28-29(18)2)14-4-3-11(8-23-14)25-19(31)13-6-15(13)30(33)34/h3-5,7-9,13,15H,6H2,1-2H3,(H,25,31)(H,26,32)/t9-,13-,15-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 488.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[(1R,2R)-2-nitrocyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162378032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).