tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate

C16H21F2N3O2 — CID 70187960

IUPACtert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate
SMILESCc1[nH]nc2cc(F)c(F)c(C[C@H](C)NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H21F2N3O2/c1-8(19-15(22)23-16(3,4)5)6-10-13-9(2)20-21-12(13)7-11(17)14(10)18/h7-8H,6H2,1-5H3,(H,19,22)(H,20,21)/t8-/m0/s1
InChIKeyIUMUGDCGKQXDHA-QMMMGPOBSA-N
MW325.36 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate (PubChem CID 70187960) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate
PubChem CID70187960
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate
SMILESCc1[nH]nc2cc(F)c(F)c(C[C@H](C)NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H21F2N3O2/c1-8(19-15(22)23-16(3,4)5)6-10-13-9(2)20-21-12(13)7-11(17)14(10)18/h7-8H,6H2,1-5H3,(H,19,22)(H,20,21)/t8-/m0/s1
InChIKeyIUMUGDCGKQXDHA-QMMMGPOBSA-N
XLogP3.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate (CID 70187960) is tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate is Cc1[nH]nc2cc(F)c(F)c(C[C@H](C)NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate?
The InChIKey is IUMUGDCGKQXDHA-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-8(19-15(22)23-16(3,4)5)6-10-13-9(2)20-21-12(13)7-11(17)14(10)18/h7-8H,6H2,1-5H3,(H,19,22)(H,20,21)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate has a molecular weight of 325.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5,6-difluoro-3-methyl-2H-indazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 70187960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).