3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide

C29H28F2N6O — CID 139432575

About 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide

3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide (PubChem CID 139432575) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide
• PubChem CID: 139432575
• Molecular Formula: C29H28F2N6O
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide
• SMILES: Cc1cc(-c2cnn(CCC(N)=O)c2)nc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1
• InChI: InChI=1S/C29H28F2N6O/c1-16-11-22(17-14-33-37(15-17)10-8-25(32)38)34-24(12-16)29-9-7-19(28(29,2)3)18-13-23(35-36-27(18)29)26-20(30)5-4-6-21(26)31/h4-6,11-15,19H,7-10H2,1-3H3,(H2,32,38)/t19-,29-/m0/s1
• InChIKey: JNGKQOVVOKXNLM-SLQAJWMNSA-N
• XLogP: 5.07
• TPSA: 99.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide?

The IUPAC name of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide (CID 139432575) is 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide.

What is the SMILES notation for 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide?

The canonical SMILES for 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide is Cc1cc(-c2cnn(CCC(N)=O)c2)nc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)c1.

What is the InChIKey of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide?

The InChIKey is JNGKQOVVOKXNLM-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H28F2N6O/c1-16-11-22(17-14-33-37(15-17)10-8-25(32)38)34-24(12-16)29-9-7-19(28(29,2)3)18-13-23(35-36-27(18)29)26-20(30)5-4-6-21(26)31/h4-6,11-15,19H,7-10H2,1-3H3,(H2,32,38)/t19-,29-/m0/s1.

What are the key properties of 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide?

3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide has a molecular weight of 514.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methyl-2-pyridinyl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 139432575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).