4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid

C29H25F6N3O5S — CID 151690749

IUPAC4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
InChIInChI=1S/C29H25F6N3O5S/c30-20-12-18(8-9-19(20)29(40)41)37(14-17-7-6-16(13-36-17)15-4-2-1-3-5-15)28(39)21-10-11-38(21)44(42,43)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,40,41)/t21-/m1/s1
InChIKeyRCMUOXFCDPVCSI-OAQYLSRUSA-N
MW641.59 g/mol
LogP5.66
Rot. Bonds8

About 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid

4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 151690749) has the molecular formula C29H25F6N3O5S and a molecular weight of 641.59 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID151690749
Molecular FormulaC29H25F6N3O5S
Molecular Weight641.59 g/mol
Exact Mass641.14
IUPAC Name4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
InChIInChI=1S/C29H25F6N3O5S/c30-20-12-18(8-9-19(20)29(40)41)37(14-17-7-6-16(13-36-17)15-4-2-1-3-5-15)28(39)21-10-11-38(21)44(42,43)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,40,41)/t21-/m1/s1
InChIKeyRCMUOXFCDPVCSI-OAQYLSRUSA-N
XLogP5.66
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid (CID 151690749) is 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F.
What is the InChIKey of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is RCMUOXFCDPVCSI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25F6N3O5S/c30-20-12-18(8-9-19(20)29(40)41)37(14-17-7-6-16(13-36-17)15-4-2-1-3-5-15)28(39)21-10-11-38(21)44(42,43)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,40,41)/t21-/m1/s1.
What are the key properties of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid?
4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 641.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 151690749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).