tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate

C20H21FN4O2 — CID 59797255

IUPACtert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate
SMILESCn1nc(/C=C/c2cccnc2)c2cc(NC(=O)OC(C)(C)C)cc(F)c21
InChIInChI=1S/C20H21FN4O2/c1-20(2,3)27-19(26)23-14-10-15-17(8-7-13-6-5-9-22-12-13)24-25(4)18(15)16(21)11-14/h5-12H,1-4H3,(H,23,26)/b8-7+
InChIKeyXVOPUCDUTSUZDS-BQYQJAHWSA-N
MW368.41 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate

tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate (PubChem CID 59797255) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate
PubChem CID59797255
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Nametert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate
SMILESCn1nc(/C=C/c2cccnc2)c2cc(NC(=O)OC(C)(C)C)cc(F)c21
InChIInChI=1S/C20H21FN4O2/c1-20(2,3)27-19(26)23-14-10-15-17(8-7-13-6-5-9-22-12-13)24-25(4)18(15)16(21)11-14/h5-12H,1-4H3,(H,23,26)/b8-7+
InChIKeyXVOPUCDUTSUZDS-BQYQJAHWSA-N
XLogP4.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate (CID 59797255) is tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate is Cn1nc(/C=C/c2cccnc2)c2cc(NC(=O)OC(C)(C)C)cc(F)c21.
What is the InChIKey of tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate?
The InChIKey is XVOPUCDUTSUZDS-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-20(2,3)27-19(26)23-14-10-15-17(8-7-13-6-5-9-22-12-13)24-25(4)18(15)16(21)11-14/h5-12H,1-4H3,(H,23,26)/b8-7+.
What are the key properties of tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate?
tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate has a molecular weight of 368.41 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazol-5-yl]carbamate is sourced from PubChem (CID 59797255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).