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Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate

C32H44N8O3 — CID 134506108

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(C)[C@@H](C)C4)(NC(=O)OC(C)(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C32H44N8O3/c1-7-42-26-16-27(29-25(17-33)19-35-40(29)21-26)24-8-9-28(34-18-24)39-12-10-32(11-13-39,36-30(41)43-31(3,4)5)22-38-15-14-37(6)23(2)20-38/h8-9,16,18-19,21,23H,7,10-15,20,22H2,1-6H3,(H,36,41)/t23-/m0/s1
InChIKeyBENMRSDBXGACRG-QHCPKHFHSA-N
MW588.76 g/mol
LogP4.17
Rot. Bonds7

About Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate

Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 134506108) has the molecular formula C32H44N8O3 and a molecular weight of 588.76 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
PubChem CID134506108
Molecular FormulaC32H44N8O3
Molecular Weight588.76 g/mol
Exact Mass588.35
IUPAC Nametert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(C)[C@@H](C)C4)(NC(=O)OC(C)(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C32H44N8O3/c1-7-42-26-16-27(29-25(17-33)19-35-40(29)21-26)24-8-9-28(34-18-24)39-12-10-32(11-13-39,36-30(41)43-31(3,4)5)22-38-15-14-37(6)23(2)20-38/h8-9,16,18-19,21,23H,7,10-15,20,22H2,1-6H3,(H,36,41)/t23-/m0/s1
InChIKeyBENMRSDBXGACRG-QHCPKHFHSA-N
XLogP4.17
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.76
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate (CID 134506108) is tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C)[C@@H](C)C4)(NC(=O)OC(C)(C)C)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is BENMRSDBXGACRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H44N8O3/c1-7-42-26-16-27(29-25(17-33)19-35-40(29)21-26)24-8-9-28(34-18-24)39-12-10-32(11-13-39,36-30(41)43-31(3,4)5)22-38-15-14-37(6)23(2)20-38/h8-9,16,18-19,21,23H,7,10-15,20,22H2,1-6H3,(H,36,41)/t23-/m0/s1.
What are the key properties of Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate?
Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 588.76 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 134506108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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