tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate

C22H25F2N7O4 — CID 162377618

IUPACtert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F2N7O4/c1-11-15(27-21(33)35-22(3,4)5)7-8-16(26-11)17-19(31(6)30-29-17)28-20(32)34-12(2)14-9-13(23)10-25-18(14)24/h7-10,12H,1-6H3,(H,27,33)(H,28,32)/t12-/m1/s1
InChIKeyNRLAXQSQSAPUCM-GFCCVEGCSA-N
MW489.48 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate

tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate (PubChem CID 162377618) has the molecular formula C22H25F2N7O4 and a molecular weight of 489.48 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
PubChem CID162377618
Molecular FormulaC22H25F2N7O4
Molecular Weight489.48 g/mol
Exact Mass489.19
IUPAC Nametert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F2N7O4/c1-11-15(27-21(33)35-22(3,4)5)7-8-16(26-11)17-19(31(6)30-29-17)28-20(32)34-12(2)14-9-13(23)10-25-18(14)24/h7-10,12H,1-6H3,(H,27,33)(H,28,32)/t12-/m1/s1
InChIKeyNRLAXQSQSAPUCM-GFCCVEGCSA-N
XLogP4.52
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate (CID 162377618) is tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate is Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
The InChIKey is NRLAXQSQSAPUCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25F2N7O4/c1-11-15(27-21(33)35-22(3,4)5)7-8-16(26-11)17-19(31(6)30-29-17)28-20(32)34-12(2)14-9-13(23)10-25-18(14)24/h7-10,12H,1-6H3,(H,27,33)(H,28,32)/t12-/m1/s1.
What are the key properties of tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate?
tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate has a molecular weight of 489.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 162377618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).