tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C25H32BrN5O4 — CID 142749849

IUPACtert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(Br)nn3[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C25H32BrN5O4/c1-25(2,3)35-24(32)30-12-6-7-17(15-30)31-19-10-11-27-23(21(19)22(26)29-31)28-14-16-8-9-18(33-4)13-20(16)34-5/h8-11,13,17H,6-7,12,14-15H2,1-5H3,(H,27,28)/t17-/m0/s1
InChIKeyFJUBNWBCWUMXFO-KRWDZBQOSA-N
MW546.47 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 142749849) has the molecular formula C25H32BrN5O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID142749849
Molecular FormulaC25H32BrN5O4
Molecular Weight546.47 g/mol
Exact Mass545.16
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(Br)nn3[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C25H32BrN5O4/c1-25(2,3)35-24(32)30-12-6-7-17(15-30)31-19-10-11-27-23(21(19)22(26)29-31)28-14-16-8-9-18(33-4)13-20(16)34-5/h8-11,13,17H,6-7,12,14-15H2,1-5H3,(H,27,28)/t17-/m0/s1
InChIKeyFJUBNWBCWUMXFO-KRWDZBQOSA-N
XLogP5.40
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 142749849) is tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc3c2c(Br)nn3[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is FJUBNWBCWUMXFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32BrN5O4/c1-25(2,3)35-24(32)30-12-6-7-17(15-30)31-19-10-11-27-23(21(19)22(26)29-31)28-14-16-8-9-18(33-4)13-20(16)34-5/h8-11,13,17H,6-7,12,14-15H2,1-5H3,(H,27,28)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 546.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142749849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).