[1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate

C33H28F3N5O7S — CID 87283985

IUPAC[1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CN(C(=O)Nc3cc(Oc4cc(F)c(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccn3)C2)cc1
InChIInChI=1S/C33H28F3N5O7S/c1-19-2-8-24(9-3-19)49(45,46)48-23-17-40(18-23)32(44)39-29-14-22(10-13-38-29)47-28-16-25(35)27(15-26(28)36)41(21-6-4-20(34)5-7-21)31(43)33(11-12-33)30(37)42/h2-10,13-16,23H,11-12,17-18H2,1H3,(H2,37,42)(H,38,39,44)
InChIKeyBHCMNUPROGLSHC-UHFFFAOYSA-N
MW695.68 g/mol
LogP5.15
Rot. Bonds10

About [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate

[1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 87283985) has the molecular formula C33H28F3N5O7S and a molecular weight of 695.68 g/mol. Its IUPAC name is [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate
PubChem CID87283985
Molecular FormulaC33H28F3N5O7S
Molecular Weight695.68 g/mol
Exact Mass695.17
IUPAC Name[1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CN(C(=O)Nc3cc(Oc4cc(F)c(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccn3)C2)cc1
InChIInChI=1S/C33H28F3N5O7S/c1-19-2-8-24(9-3-19)49(45,46)48-23-17-40(18-23)32(44)39-29-14-22(10-13-38-29)47-28-16-25(35)27(15-26(28)36)41(21-6-4-20(34)5-7-21)31(43)33(11-12-33)30(37)42/h2-10,13-16,23H,11-12,17-18H2,1H3,(H2,37,42)(H,38,39,44)
InChIKeyBHCMNUPROGLSHC-UHFFFAOYSA-N
XLogP5.15
TPSA161.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate (CID 87283985) is [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CN(C(=O)Nc3cc(Oc4cc(F)c(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccn3)C2)cc1.
What is the InChIKey of [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is BHCMNUPROGLSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O7S/c1-19-2-8-24(9-3-19)49(45,46)48-23-17-40(18-23)32(44)39-29-14-22(10-13-38-29)47-28-16-25(35)27(15-26(28)36)41(21-6-4-20(34)5-7-21)31(43)33(11-12-33)30(37)42/h2-10,13-16,23H,11-12,17-18H2,1H3,(H2,37,42)(H,38,39,44).
What are the key properties of [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate?
[1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 695.68 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2,5-difluorophenoxy]-2-pyridinyl]carbamoyl]azetidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87283985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).