tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C27H32N6O3 — CID 134443578

IUPACtert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCCOc1cc(-c2ccc(N3CC[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H32N6O3/c1-5-35-21-12-22(25-20(13-28)15-30-33(25)16-21)19-6-7-24(29-14-19)31-10-8-18-9-11-32(23(18)17-31)26(34)36-27(2,3)4/h6-7,12,14-16,18,23H,5,8-11,17H2,1-4H3/t18-,23-/m1/s1
InChIKeyOALSEXDWKCUJKN-WZONZLPQSA-N
MW488.59 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 134443578) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID134443578
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Nametert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCCOc1cc(-c2ccc(N3CC[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H32N6O3/c1-5-35-21-12-22(25-20(13-28)15-30-33(25)16-21)19-6-7-24(29-14-19)31-10-8-18-9-11-32(23(18)17-31)26(34)36-27(2,3)4/h6-7,12,14-16,18,23H,5,8-11,17H2,1-4H3/t18-,23-/m1/s1
InChIKeyOALSEXDWKCUJKN-WZONZLPQSA-N
XLogP4.50
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 134443578) is tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is CCOc1cc(-c2ccc(N3CC[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is OALSEXDWKCUJKN-WZONZLPQSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-5-35-21-12-22(25-20(13-28)15-30-33(25)16-21)19-6-7-24(29-14-19)31-10-8-18-9-11-32(23(18)17-31)26(34)36-27(2,3)4/h6-7,12,14-16,18,23H,5,8-11,17H2,1-4H3/t18-,23-/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-6-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 134443578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).