5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine

C23H16F2N6 — CID 167513670

About 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine

5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine (PubChem CID 167513670) has the molecular formula C23H16F2N6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine
• PubChem CID: 167513670
• Molecular Formula: C23H16F2N6
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.14
• IUPAC Name: 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine
• SMILES: Nc1ncc(C#Cc2cncc(-n3cc4c(n3)[C@H](c3cc(F)cc(F)c3)CC4)c2)cn1
• InChI: InChI=1S/C23H16F2N6/c24-18-6-17(7-19(25)8-18)21-4-3-16-13-31(30-22(16)21)20-5-14(9-27-12-20)1-2-15-10-28-23(26)29-11-15/h5-13,21H,3-4H2,(H2,26,28,29)/t21-/m0/s1
• InChIKey: PAGSYZOOZFDTHM-NRFANRHFSA-N
• XLogP: 3.40
• TPSA: 82.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine?

The IUPAC name of 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine (CID 167513670) is 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine?

The canonical SMILES for 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine is Nc1ncc(C#Cc2cncc(-n3cc4c(n3)[C@H](c3cc(F)cc(F)c3)CC4)c2)cn1.

What is the InChIKey of 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine?

The InChIKey is PAGSYZOOZFDTHM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H16F2N6/c24-18-6-17(7-19(25)8-18)21-4-3-16-13-31(30-22(16)21)20-5-14(9-27-12-20)1-2-15-10-28-23(26)29-11-15/h5-13,21H,3-4H2,(H2,26,28,29)/t21-/m0/s1.

What are the key properties of 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine?

5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine has a molecular weight of 414.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[(6S)-6-(3,5-difluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-3-pyridinyl]ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 167513670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).