(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid

C26H23F3N4O4S — CID 71269963

IUPAC(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C(C)C)n1
InChIInChI=1S/C26H23F3N4O4S/c1-4-32-14-18(16-9-11-30-12-10-16)25(31-32)24-20(29)7-8-21(23(24)15(2)3)33(26(34)35)38(36,37)22-13-17(27)5-6-19(22)28/h5-15H,4H2,1-3H3,(H,34,35)
InChIKeyDVRIKAOIQLOEHQ-UHFFFAOYSA-N
MW544.56 g/mol
LogP6.05
Rot. Bonds7

About (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid

(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid (PubChem CID 71269963) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid.

Molecular Properties

Compound Name(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid
PubChem CID71269963
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C(C)C)n1
InChIInChI=1S/C26H23F3N4O4S/c1-4-32-14-18(16-9-11-30-12-10-16)25(31-32)24-20(29)7-8-21(23(24)15(2)3)33(26(34)35)38(36,37)22-13-17(27)5-6-19(22)28/h5-15H,4H2,1-3H3,(H,34,35)
InChIKeyDVRIKAOIQLOEHQ-UHFFFAOYSA-N
XLogP6.05
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid?
The IUPAC name of (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid (CID 71269963) is (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid.
What is the SMILES notation for (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid?
The canonical SMILES for (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid is CCn1cc(-c2ccncc2)c(-c2c(F)ccc(N(C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C(C)C)n1.
What is the InChIKey of (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid?
The InChIKey is DVRIKAOIQLOEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-4-32-14-18(16-9-11-30-12-10-16)25(31-32)24-20(29)7-8-21(23(24)15(2)3)33(26(34)35)38(36,37)22-13-17(27)5-6-19(22)28/h5-15H,4H2,1-3H3,(H,34,35).
What are the key properties of (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid?
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid has a molecular weight of 544.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoro-2-propan-2-ylphenyl]carbamic acid is sourced from PubChem (CID 71269963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).