tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate

C28H35Cl2N5O4 — CID 150337997

IUPACtert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)nn(C(=O)OC(C)(C)C)c3c2)CC1
InChIInChI=1S/C28H35Cl2N5O4/c1-26(2,3)38-24(36)32-28(7)11-13-34(14-12-28)17-15-20-23(31-16-17)22(18-9-8-10-19(29)21(18)30)33-35(20)25(37)39-27(4,5)6/h8-10,15-16H,11-14H2,1-7H3,(H,32,36)
InChIKeyGRBZFNAHBMJSLB-UHFFFAOYSA-N
MW576.53 g/mol
LogP7.07
Rot. Bonds3

About tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 150337997) has the molecular formula C28H35Cl2N5O4 and a molecular weight of 576.53 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
PubChem CID150337997
Molecular FormulaC28H35Cl2N5O4
Molecular Weight576.53 g/mol
Exact Mass575.21
IUPAC Nametert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)nn(C(=O)OC(C)(C)C)c3c2)CC1
InChIInChI=1S/C28H35Cl2N5O4/c1-26(2,3)38-24(36)32-28(7)11-13-34(14-12-28)17-15-20-23(31-16-17)22(18-9-8-10-19(29)21(18)30)33-35(20)25(37)39-27(4,5)6/h8-10,15-16H,11-14H2,1-7H3,(H,32,36)
InChIKeyGRBZFNAHBMJSLB-UHFFFAOYSA-N
XLogP7.07
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate (CID 150337997) is tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)nn(C(=O)OC(C)(C)C)c3c2)CC1.
What is the InChIKey of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate?
The InChIKey is GRBZFNAHBMJSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O4/c1-26(2,3)38-24(36)32-28(7)11-13-34(14-12-28)17-15-20-23(31-16-17)22(18-9-8-10-19(29)21(18)30)33-35(20)25(37)39-27(4,5)6/h8-10,15-16H,11-14H2,1-7H3,(H,32,36).
What are the key properties of tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate?
tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 576.53 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 150337997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).