1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide

C25H28F3N7O5S — CID 166857921

IUPAC1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide
SMILESC=C(/C=C(F)\C=C(/C)F)[C@@H]1CC=NN1C(=O)N1CC(Oc2cc(-n3nc(C)c(S(=O)(=O)NOC)c3C)ncc2F)C1
InChIInChI=1S/C25H28F3N7O5S/c1-14(8-18(27)9-15(2)26)21-6-7-30-35(21)25(36)33-12-19(13-33)40-22-10-23(29-11-20(22)28)34-17(4)24(16(3)31-34)41(37,38)32-39-5/h7-11,19,21,32H,1,6,12-13H2,2-5H3/b15-9+,18-8+/t21-/m0/s1
InChIKeyFGERIILTLZKTPC-HQFAPLKDSA-N
MW595.60 g/mol
LogP3.39
Rot. Bonds9

About 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide

1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 166857921) has the molecular formula C25H28F3N7O5S and a molecular weight of 595.60 g/mol. Its IUPAC name is 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID166857921
Molecular FormulaC25H28F3N7O5S
Molecular Weight595.60 g/mol
Exact Mass595.18
IUPAC Name1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide
SMILESC=C(/C=C(F)\C=C(/C)F)[C@@H]1CC=NN1C(=O)N1CC(Oc2cc(-n3nc(C)c(S(=O)(=O)NOC)c3C)ncc2F)C1
InChIInChI=1S/C25H28F3N7O5S/c1-14(8-18(27)9-15(2)26)21-6-7-30-35(21)25(36)33-12-19(13-33)40-22-10-23(29-11-20(22)28)34-17(4)24(16(3)31-34)41(37,38)32-39-5/h7-11,19,21,32H,1,6,12-13H2,2-5H3/b15-9+,18-8+/t21-/m0/s1
InChIKeyFGERIILTLZKTPC-HQFAPLKDSA-N
XLogP3.39
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide (CID 166857921) is 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide is C=C(/C=C(F)\C=C(/C)F)[C@@H]1CC=NN1C(=O)N1CC(Oc2cc(-n3nc(C)c(S(=O)(=O)NOC)c3C)ncc2F)C1.
What is the InChIKey of 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is FGERIILTLZKTPC-HQFAPLKDSA-N. The full InChI is InChI=1S/C25H28F3N7O5S/c1-14(8-18(27)9-15(2)26)21-6-7-30-35(21)25(36)33-12-19(13-33)40-22-10-23(29-11-20(22)28)34-17(4)24(16(3)31-34)41(37,38)32-39-5/h7-11,19,21,32H,1,6,12-13H2,2-5H3/b15-9+,18-8+/t21-/m0/s1.
What are the key properties of 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide?
1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 595.60 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3S)-3-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-N-methoxy-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 166857921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).