tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate

C24H27Cl2N5O3 — CID 122442709

IUPACtert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C24H27Cl2N5O3/c1-14-19-20(26)18(22(32)28-16-7-5-15(25)6-8-16)13-27-21(19)31(29-14)17-9-11-30(12-10-17)23(33)34-24(2,3)4/h5-8,13,17H,9-12H2,1-4H3,(H,28,32)
InChIKeyYCRTUHNSZHBMHC-UHFFFAOYSA-N
MW504.42 g/mol
LogP5.87
Rot. Bonds3

About tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 122442709) has the molecular formula C24H27Cl2N5O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID122442709
Molecular FormulaC24H27Cl2N5O3
Molecular Weight504.42 g/mol
Exact Mass503.15
IUPAC Nametert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C24H27Cl2N5O3/c1-14-19-20(26)18(22(32)28-16-7-5-15(25)6-8-16)13-27-21(19)31(29-14)17-9-11-30(12-10-17)23(33)34-24(2,3)4/h5-8,13,17H,9-12H2,1-4H3,(H,28,32)
InChIKeyYCRTUHNSZHBMHC-UHFFFAOYSA-N
XLogP5.87
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate (CID 122442709) is tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.
What is the InChIKey of tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is YCRTUHNSZHBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3/c1-14-19-20(26)18(22(32)28-16-7-5-15(25)6-8-16)13-27-21(19)31(29-14)17-9-11-30(12-10-17)23(33)34-24(2,3)4/h5-8,13,17H,9-12H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 504.42 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-5-[(4-chlorophenyl)carbamoyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122442709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).