4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H39N7O3 — CID 140872414

About 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 140872414) has the molecular formula C30H39N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 140872414
• Molecular Formula: C30H39N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: [2H]CN(C[2H])[C@@H](CC(C)C)C(=O)N1C2CC1CN(c1ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn1)C2
• InChI: InChI=1S/C30H39N7O3/c1-19(2)9-26(34(5)6)29(38)37-22-10-23(37)16-35(15-22)27-8-7-20(13-32-27)25-11-24(40-18-30(3,4)39)17-36-28(25)21(12-31)14-33-36/h7-8,11,13-14,17,19,22-23,26,39H,9-10,15-16,18H2,1-6H3/t22?,23?,26-/m0/s1/i5D,6D
• InChIKey: LSSNITFVJWMFCQ-LXNDEEJYSA-N
• XLogP: 3.18
• TPSA: 110.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 140872414) is 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is [2H]CN(C[2H])[C@@H](CC(C)C)C(=O)N1C2CC1CN(c1ccc(-c3cc(OCC(C)(C)O)cn4ncc(C#N)c34)cn1)C2.

What is the InChIKey of 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is LSSNITFVJWMFCQ-LXNDEEJYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-19(2)9-26(34(5)6)29(38)37-22-10-23(37)16-35(15-22)27-8-7-20(13-32-27)25-11-24(40-18-30(3,4)39)17-36-28(25)21(12-31)14-33-36/h7-8,11,13-14,17,19,22-23,26,39H,9-10,15-16,18H2,1-6H3/t22?,23?,26-/m0/s1/i5D,6D.

What are the key properties of 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 547.70 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(2S)-2-[bis(deuteriomethyl)amino]-4-methylpentanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 140872414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).