tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate

C30H32ClFN6O4S — CID 44610319

IUPACtert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)C1
InChIInChI=1S/C30H32ClFN6O4S/c1-30(2,3)42-29(39)38-12-4-5-19(18-38)15-34-27-17-33-24-11-6-20(13-25(24)36-27)21-14-26(28(31)35-16-21)37-43(40,41)23-9-7-22(32)8-10-23/h6-11,13-14,16-17,19,37H,4-5,12,15,18H2,1-3H3,(H,34,36)
InChIKeyFDTWCIUNZJIRIE-UHFFFAOYSA-N
MW627.14 g/mol
LogP6.34
Rot. Bonds7

About tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 44610319) has the molecular formula C30H32ClFN6O4S and a molecular weight of 627.14 g/mol. Its IUPAC name is tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID44610319
Molecular FormulaC30H32ClFN6O4S
Molecular Weight627.14 g/mol
Exact Mass626.19
IUPAC Nametert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)C1
InChIInChI=1S/C30H32ClFN6O4S/c1-30(2,3)42-29(39)38-12-4-5-19(18-38)15-34-27-17-33-24-11-6-20(13-25(24)36-27)21-14-26(28(31)35-16-21)37-43(40,41)23-9-7-22(32)8-10-23/h6-11,13-14,16-17,19,37H,4-5,12,15,18H2,1-3H3,(H,34,36)
InChIKeyFDTWCIUNZJIRIE-UHFFFAOYSA-N
XLogP6.34
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 44610319) is tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)C1.
What is the InChIKey of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is FDTWCIUNZJIRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O4S/c1-30(2,3)42-29(39)38-12-4-5-19(18-38)15-34-27-17-33-24-11-6-20(13-25(24)36-27)21-14-26(28(31)35-16-21)37-43(40,41)23-9-7-22(32)8-10-23/h6-11,13-14,16-17,19,37H,4-5,12,15,18H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 627.14 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 44610319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).