[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C21H19F4N7O3 — CID 162377967

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(F)(F)C3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C21H19F4N7O3/c1-10(14-5-12(22)8-27-17(14)23)35-20(34)29-18-16(30-31-32(18)2)15-4-3-13(9-26-15)28-19(33)11-6-21(24,25)7-11/h3-5,8-11H,6-7H2,1-2H3,(H,28,33)(H,29,34)/t10-/m1/s1
InChIKeyGFFWNQFITXLJMS-SNVBAGLBSA-N
MW493.42 g/mol
LogP3.84
Rot. Bonds6

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377967) has the molecular formula C21H19F4N7O3 and a molecular weight of 493.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377967
Molecular FormulaC21H19F4N7O3
Molecular Weight493.42 g/mol
Exact Mass493.15
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(F)(F)C3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C21H19F4N7O3/c1-10(14-5-12(22)8-27-17(14)23)35-20(34)29-18-16(30-31-32(18)2)15-4-3-13(9-26-15)28-19(33)11-6-21(24,25)7-11/h3-5,8-11H,6-7H2,1-2H3,(H,28,33)(H,29,34)/t10-/m1/s1
InChIKeyGFFWNQFITXLJMS-SNVBAGLBSA-N
XLogP3.84
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377967) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(F)(F)C3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is GFFWNQFITXLJMS-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19F4N7O3/c1-10(14-5-12(22)8-27-17(14)23)35-20(34)29-18-16(30-31-32(18)2)15-4-3-13(9-26-15)28-19(33)11-6-21(24,25)7-11/h3-5,8-11H,6-7H2,1-2H3,(H,28,33)(H,29,34)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 493.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).