tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate

C31H30ClFN4O3 — CID 171773382

IUPACtert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCn1nc2ccc(-c3ccc(CC4CN(C(=O)OC(C)(C)C)CCO4)cc3-c3ccc(C#N)c(F)c3)cc2c1Cl
InChIInChI=1S/C31H30ClFN4O3/c1-31(2,3)40-30(38)37-11-12-39-23(18-37)13-19-5-9-24(20-8-10-28-26(15-20)29(32)36(4)35-28)25(14-19)21-6-7-22(17-34)27(33)16-21/h5-10,14-16,23H,11-13,18H2,1-4H3
InChIKeyBIZMLFGGHUORMU-UHFFFAOYSA-N
MW561.06 g/mol
LogP6.75
Rot. Bonds4

About tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate (PubChem CID 171773382) has the molecular formula C31H30ClFN4O3 and a molecular weight of 561.06 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate
PubChem CID171773382
Molecular FormulaC31H30ClFN4O3
Molecular Weight561.06 g/mol
Exact Mass560.20
IUPAC Nametert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate
SMILESCn1nc2ccc(-c3ccc(CC4CN(C(=O)OC(C)(C)C)CCO4)cc3-c3ccc(C#N)c(F)c3)cc2c1Cl
InChIInChI=1S/C31H30ClFN4O3/c1-31(2,3)40-30(38)37-11-12-39-23(18-37)13-19-5-9-24(20-8-10-28-26(15-20)29(32)36(4)35-28)25(14-19)21-6-7-22(17-34)27(33)16-21/h5-10,14-16,23H,11-13,18H2,1-4H3
InChIKeyBIZMLFGGHUORMU-UHFFFAOYSA-N
XLogP6.75
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate 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 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
CID 176912813
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl (2R)-2-[[3-chloro-4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073283
tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073293
tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 121289766
tert-butyl 2-[[2-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]methyl]morpholine-4-carboxylate
CID 90946461
tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073372
tert-butyl (2R)-2-[(4-cyano-2,5-difluorophenyl)carbamoyl]morpholine-4-carboxylate
CID 130221249
tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166775129
tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 170961274
4-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]-2-pyridinyl]benzoic acid
CID 175660626
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-chloro-2-methylindazol-5-yl)-5-fluoroimidazol-2-yl]-2-fluorobenzonitrile
CID 118626603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate (CID 171773382) is tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate is Cn1nc2ccc(-c3ccc(CC4CN(C(=O)OC(C)(C)C)CCO4)cc3-c3ccc(C#N)c(F)c3)cc2c1Cl.
What is the InChIKey of tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is BIZMLFGGHUORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O3/c1-31(2,3)40-30(38)37-11-12-39-23(18-37)13-19-5-9-24(20-8-10-28-26(15-20)29(32)36(4)35-28)25(14-19)21-6-7-22(17-34)27(33)16-21/h5-10,14-16,23H,11-13,18H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 561.06 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(3-chloro-2-methylindazol-5-yl)-3-(4-cyano-3-fluorophenyl)phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 171773382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).