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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 176754508
tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 165141473
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 170121277
methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 165141522
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
nitroso 6-amino-2-(4-cyano-3-fluorophenyl)-3-(1-methylindazol-5-yl)pyridine-4-carboxylate
CID 175516395
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate
CID 175516250

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).