3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide

C28H29F2N7O — CID 142341623

About 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide

3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide (PubChem CID 142341623) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide
• PubChem CID: 142341623
• Molecular Formula: C28H29F2N7O
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.24
• IUPAC Name: 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide
• SMILES: CC[C@H]1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2cncc(-c3cnn(CCC(N)=O)c3)n2)C1(C)C
• InChI: InChI=1S/C28H29F2N7O/c1-5-18-17-11-21(25-19(29)7-6-8-20(25)30)35-36-26(17)28(4,27(18,2)3)23-14-32-13-22(34-23)16-12-33-37(15-16)10-9-24(31)38/h6-8,11-15,18H,5,9-10H2,1-4H3,(H2,31,38)/t18-,28-/m0/s1
• InChIKey: FWRQWLIBBFCPCY-JMQGSBJISA-N
• XLogP: 4.79
• TPSA: 112.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide?

The IUPAC name of 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide (CID 142341623) is 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide.

What is the SMILES notation for 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide?

The canonical SMILES for 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide is CC[C@H]1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2cncc(-c3cnn(CCC(N)=O)c3)n2)C1(C)C.

What is the InChIKey of 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide?

The InChIKey is FWRQWLIBBFCPCY-JMQGSBJISA-N. The full InChI is InChI=1S/C28H29F2N7O/c1-5-18-17-11-21(25-19(29)7-6-8-20(25)30)35-36-26(17)28(4,27(18,2)3)23-14-32-13-22(34-23)16-12-33-37(15-16)10-9-24(31)38/h6-8,11-15,18H,5,9-10H2,1-4H3,(H2,31,38)/t18-,28-/m0/s1.

What are the key properties of 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide?

3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide has a molecular weight of 517.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrazin-2-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 142341623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).