tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C25H28N6O3 — CID 155406140

IUPACtert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C25H28N6O3/c1-5-33-17-8-18(23-16(9-26)11-28-31(23)12-17)15-6-7-21(27-10-15)30-13-19-20(14-30)22(19)29-24(32)34-25(2,3)4/h6-8,10-12,19-20,22H,5,13-14H2,1-4H3,(H,29,32)/t19-,20+,22?
InChIKeyTXAUFUOHXBSGID-RLAPIPATSA-N
MW460.54 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 155406140) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID155406140
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Nametert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCCOc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C25H28N6O3/c1-5-33-17-8-18(23-16(9-26)11-28-31(23)12-17)15-6-7-21(27-10-15)30-13-19-20(14-30)22(19)29-24(32)34-25(2,3)4/h6-8,10-12,19-20,22H,5,13-14H2,1-4H3,(H,29,32)/t19-,20+,22?
InChIKeyTXAUFUOHXBSGID-RLAPIPATSA-N
XLogP3.63
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 155406140) is tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is CCOc1cc(-c2ccc(N3C[C@@H]4C(NC(=O)OC(C)(C)C)[C@@H]4C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is TXAUFUOHXBSGID-RLAPIPATSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-5-33-17-8-18(23-16(9-26)11-28-31(23)12-17)15-6-7-21(27-10-15)30-13-19-20(14-30)22(19)29-24(32)34-25(2,3)4/h6-8,10-12,19-20,22H,5,13-14H2,1-4H3,(H,29,32)/t19-,20+,22?.
What are the key properties of tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 460.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 155406140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).