tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate

C26H32FN5O4 — CID 68862866

IUPACtert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate
SMILESCOCn1ncc2ccc(NC(=O)N(c3cccc(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C26H32FN5O4/c1-26(2,3)36-25(34)30-12-10-21(11-13-30)32(22-7-5-6-19(27)14-22)24(33)29-20-9-8-18-16-28-31(17-35-4)23(18)15-20/h5-9,14-16,21H,10-13,17H2,1-4H3,(H,29,33)
InChIKeyMVRKCGYUXHPFPO-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate (PubChem CID 68862866) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate
PubChem CID68862866
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Nametert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate
SMILESCOCn1ncc2ccc(NC(=O)N(c3cccc(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C26H32FN5O4/c1-26(2,3)36-25(34)30-12-10-21(11-13-30)32(22-7-5-6-19(27)14-22)24(33)29-20-9-8-18-16-28-31(17-35-4)23(18)15-20/h5-9,14-16,21H,10-13,17H2,1-4H3,(H,29,33)
InChIKeyMVRKCGYUXHPFPO-UHFFFAOYSA-N
XLogP5.22
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate (CID 68862866) is tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate is COCn1ncc2ccc(NC(=O)N(c3cccc(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate?
The InChIKey is MVRKCGYUXHPFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-26(2,3)36-25(34)30-12-10-21(11-13-30)32(22-7-5-6-19(27)14-22)24(33)29-20-9-8-18-16-28-31(17-35-4)23(18)15-20/h5-9,14-16,21H,10-13,17H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-N-[[1-(methoxymethyl)indazol-6-yl]carbamoyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 68862866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).