tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate

C24H28F2N4O3 — CID 167351106

IUPACtert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate
SMILESCc1nc(-c2nn(C3CCCCO3)c3cc(F)c(F)cc23)ccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F2N4O3/c1-14-19(29(5)23(31)33-24(2,3)4)10-9-18(27-14)22-15-12-16(25)17(26)13-20(15)30(28-22)21-8-6-7-11-32-21/h9-10,12-13,21H,6-8,11H2,1-5H3
InChIKeyACOZOJVAMOHKPY-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.76
Rot. Bonds3

About tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate

tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate (PubChem CID 167351106) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate
PubChem CID167351106
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Nametert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate
SMILESCc1nc(-c2nn(C3CCCCO3)c3cc(F)c(F)cc23)ccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28F2N4O3/c1-14-19(29(5)23(31)33-24(2,3)4)10-9-18(27-14)22-15-12-16(25)17(26)13-20(15)30(28-22)21-8-6-7-11-32-21/h9-10,12-13,21H,6-8,11H2,1-5H3
InChIKeyACOZOJVAMOHKPY-UHFFFAOYSA-N
XLogP5.76
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate (CID 167351106) is tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate is Cc1nc(-c2nn(C3CCCCO3)c3cc(F)c(F)cc23)ccc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate?
The InChIKey is ACOZOJVAMOHKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-14-19(29(5)23(31)33-24(2,3)4)10-9-18(27-14)22-15-12-16(25)17(26)13-20(15)30(28-22)21-8-6-7-11-32-21/h9-10,12-13,21H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate has a molecular weight of 458.51 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 167351106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).