N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline

C28H33ClF2N6S — CID 145238854

About N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline

N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline (PubChem CID 145238854) has the molecular formula C28H33ClF2N6S and a molecular weight of 559.13 g/mol. Its IUPAC name is N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline.

Molecular Properties

• Compound Name: N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
• PubChem CID: 145238854
• Molecular Formula: C28H33ClF2N6S
• Molecular Weight: 559.13 g/mol
• Exact Mass: 558.21
• IUPAC Name: N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
• SMILES: C=C(CC)N1CC(N2CCC(SN(Cc3ccc(C4=NN=C(C(F)F)C4)cn3)c3cccc(Cl)c3)CC2)C1
• InChI: InChI=1S/C28H33ClF2N6S/c1-3-19(2)36-17-24(18-36)35-11-9-25(10-12-35)38-37(23-6-4-5-21(29)13-23)16-22-8-7-20(15-32-22)26-14-27(28(30)31)34-33-26/h4-8,13,15,24-25,28H,2-3,9-12,14,16-18H2,1H3
• InChIKey: OXMXRGQKPMYFCS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 47.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.13
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

The IUPAC name of N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline (CID 145238854) is N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline.

What is the SMILES notation for N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

The canonical SMILES for N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline is C=C(CC)N1CC(N2CCC(SN(Cc3ccc(C4=NN=C(C(F)F)C4)cn3)c3cccc(Cl)c3)CC2)C1.

What is the InChIKey of N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

The InChIKey is OXMXRGQKPMYFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF2N6S/c1-3-19(2)36-17-24(18-36)35-11-9-25(10-12-35)38-37(23-6-4-5-21(29)13-23)16-22-8-7-20(15-32-22)26-14-27(28(30)31)34-33-26/h4-8,13,15,24-25,28H,2-3,9-12,14,16-18H2,1H3.

What are the key properties of N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline has a molecular weight of 559.13 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 145238854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).