tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate

C27H35Cl2FN6O2 — CID 11642608

IUPACtert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCNc1ncc(Cl)c(CCNCc2[nH]nc3ccc(Cl)cc23)c1F
InChIInChI=1S/C27H35Cl2FN6O2/c1-27(2,3)38-26(37)36-13-5-4-6-18(36)9-12-32-25-24(30)19(21(29)15-33-25)10-11-31-16-23-20-14-17(28)7-8-22(20)34-35-23/h7-8,14-15,18,31H,4-6,9-13,16H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyFQUPTERWGPQXKN-UHFFFAOYSA-N
MW565.52 g/mol
LogP6.33
Rot. Bonds9

About tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 11642608) has the molecular formula C27H35Cl2FN6O2 and a molecular weight of 565.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID11642608
Molecular FormulaC27H35Cl2FN6O2
Molecular Weight565.52 g/mol
Exact Mass564.22
IUPAC Nametert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCNc1ncc(Cl)c(CCNCc2[nH]nc3ccc(Cl)cc23)c1F
InChIInChI=1S/C27H35Cl2FN6O2/c1-27(2,3)38-26(37)36-13-5-4-6-18(36)9-12-32-25-24(30)19(21(29)15-33-25)10-11-31-16-23-20-14-17(28)7-8-22(20)34-35-23/h7-8,14-15,18,31H,4-6,9-13,16H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyFQUPTERWGPQXKN-UHFFFAOYSA-N
XLogP6.33
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethylethyl 6-[[2-chloro-4-(3-pyridinyl)phenyl]amino]-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546905
Tert-butyl 6-(2-chloro-4-pyrazin-2-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335737
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554729
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554733
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554799
1-[(3,4-dichlorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555246
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555390
1-[(4-chlorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555461
1-[(3-chlorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555464
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555766
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536040
1-[2-amino-1-(4-fluorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate (CID 11642608) is tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCNc1ncc(Cl)c(CCNCc2[nH]nc3ccc(Cl)cc23)c1F.
What is the InChIKey of tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is FQUPTERWGPQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2FN6O2/c1-27(2,3)38-26(37)36-13-5-4-6-18(36)9-12-32-25-24(30)19(21(29)15-33-25)10-11-31-16-23-20-14-17(28)7-8-22(20)34-35-23/h7-8,14-15,18,31H,4-6,9-13,16H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 565.52 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11642608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).