tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate

C31H32FN7O3 — CID 170121006

IUPACtert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCn1ncc2cc(-c3c(C(N)=O)cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C31H32FN7O3/c1-31(2,3)42-30(41)36-22-9-11-39(12-10-22)26-15-23(29(34)40)27(18-7-8-25-21(13-18)17-35-38(25)4)28(37-26)19-5-6-20(16-33)24(32)14-19/h5-8,13-15,17,22H,9-12H2,1-4H3,(H2,34,40)(H,36,41)
InChIKeyNWDCUJGXQWPUBC-UHFFFAOYSA-N
MW569.64 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 170121006) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID170121006
Molecular FormulaC31H32FN7O3
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Nametert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCn1ncc2cc(-c3c(C(N)=O)cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C31H32FN7O3/c1-31(2,3)42-30(41)36-22-9-11-39(12-10-22)26-15-23(29(34)40)27(18-7-8-25-21(13-18)17-35-38(25)4)28(37-26)19-5-6-20(16-33)24(32)14-19/h5-8,13-15,17,22H,9-12H2,1-4H3,(H2,34,40)(H,36,41)
InChIKeyNWDCUJGXQWPUBC-UHFFFAOYSA-N
XLogP4.91
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 170121006) is tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate is Cn1ncc2cc(-c3c(C(N)=O)cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is NWDCUJGXQWPUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-31(2,3)42-30(41)36-22-9-11-39(12-10-22)26-15-23(29(34)40)27(18-7-8-25-21(13-18)17-35-38(25)4)28(37-26)19-5-6-20(16-33)24(32)14-19/h5-8,13-15,17,22H,9-12H2,1-4H3,(H2,34,40)(H,36,41).
What are the key properties of tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 569.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170121006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).