5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine

C21H19F7N4S — CID 144584330

About 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine

5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine (PubChem CID 144584330) has the molecular formula C21H19F7N4S and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine
• PubChem CID: 144584330
• Molecular Formula: C21H19F7N4S
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.12
• IUPAC Name: 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine
• SMILES: CC#CC1CN(Sc2ccc(N)nc2)CCN1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C21H19F7N4S/c1-2-3-16-13-31(33-17-8-9-18(29)30-12-17)10-11-32(16)15-6-4-14(5-7-15)19(22,20(23,24)25)21(26,27)28/h4-9,12,16H,10-11,13H2,1H3,(H2,29,30)
• InChIKey: HPVXMRDZNRKDTG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 45.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine?

The IUPAC name of 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine (CID 144584330) is 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine.

What is the SMILES notation for 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine?

The canonical SMILES for 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine is CC#CC1CN(Sc2ccc(N)nc2)CCN1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine?

The InChIKey is HPVXMRDZNRKDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7N4S/c1-2-3-16-13-31(33-17-8-9-18(29)30-12-17)10-11-32(16)15-6-4-14(5-7-15)19(22,20(23,24)25)21(26,27)28/h4-9,12,16H,10-11,13H2,1H3,(H2,29,30).

What are the key properties of 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine?

5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine has a molecular weight of 492.46 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 144584330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).