azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone

C24H23Cl2F2N5O5S — CID 162700047

About azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone

azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone (PubChem CID 162700047) has the molecular formula C24H23Cl2F2N5O5S and a molecular weight of 602.45 g/mol. Its IUPAC name is azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone
• PubChem CID: 162700047
• Molecular Formula: C24H23Cl2F2N5O5S
• Molecular Weight: 602.45 g/mol
• Exact Mass: 601.08
• IUPAC Name: azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone
• SMILES: COC1[C@@H](Sc2cc(Cl)cnc2C(=O)N2CCC2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(Cl)c(F)c2)nn1
• InChI: InChI=1S/C24H23Cl2F2N5O5S/c1-37-22-20(33-9-15(30-31-33)11-5-13(27)18(26)14(28)6-11)21(35)16(10-34)38-24(22)39-17-7-12(25)8-29-19(17)23(36)32-3-2-4-32/h5-9,16,20-22,24,34-35H,2-4,10H2,1H3/t16?,20-,21-,22?,24+/m0/s1
• InChIKey: WMKVHPVLTQBIRX-ZBTKYUBYSA-N
• XLogP: 3.20
• TPSA: 122.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.45
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone?

The IUPAC name of azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone (CID 162700047) is azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone.

What is the SMILES notation for azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone?

The canonical SMILES for azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone is COC1[C@@H](Sc2cc(Cl)cnc2C(=O)N2CCC2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(Cl)c(F)c2)nn1.

What is the InChIKey of azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone?

The InChIKey is WMKVHPVLTQBIRX-ZBTKYUBYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N5O5S/c1-37-22-20(33-9-15(30-31-33)11-5-13(27)18(26)14(28)6-11)21(35)16(10-34)38-24(22)39-17-7-12(25)8-29-19(17)23(36)32-3-2-4-32/h5-9,16,20-22,24,34-35H,2-4,10H2,1H3/t16?,20-,21-,22?,24+/m0/s1.

What are the key properties of azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone?

azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone has a molecular weight of 602.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone is sourced from PubChem (CID 162700047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).