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

C27H26F2N4O4S — CID 71269986

IUPAC(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid
SMILESCCn1cc(-c2ccncc2)c(-c2c(C(C)C)ccc(N(C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
InChIInChI=1S/C27H26F2N4O4S/c1-5-32-15-21(18-10-12-30-13-11-18)26(31-32)25-17(4)23(9-7-20(25)16(2)3)33(27(34)35)38(36,37)24-14-19(28)6-8-22(24)29/h6-16H,5H2,1-4H3,(H,34,35)
InChIKeyPXOOOEHYMMICNZ-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.22
Rot. Bonds7

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

(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid (PubChem CID 71269986) has the molecular formula C27H26F2N4O4S and a molecular weight of 540.59 g/mol. Its IUPAC name is (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid.

Molecular Properties

Compound Name(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid
PubChem CID71269986
Molecular FormulaC27H26F2N4O4S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Name(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid
SMILESCCn1cc(-c2ccncc2)c(-c2c(C(C)C)ccc(N(C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
InChIInChI=1S/C27H26F2N4O4S/c1-5-32-15-21(18-10-12-30-13-11-18)26(31-32)25-17(4)23(9-7-20(25)16(2)3)33(27(34)35)38(36,37)24-14-19(28)6-8-22(24)29/h6-16H,5H2,1-4H3,(H,34,35)
InChIKeyPXOOOEHYMMICNZ-UHFFFAOYSA-N
XLogP6.22
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.22
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)-2-methyl-4-propan-2-ylphenyl]carbamic acid?
The IUPAC name of (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid (CID 71269986) is (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid.
What is the SMILES notation for (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid?
The canonical SMILES for (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid is CCn1cc(-c2ccncc2)c(-c2c(C(C)C)ccc(N(C(=O)O)S(=O)(=O)c3cc(F)ccc3F)c2C)n1.
What is the InChIKey of (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid?
The InChIKey is PXOOOEHYMMICNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4S/c1-5-32-15-21(18-10-12-30-13-11-18)26(31-32)25-17(4)23(9-7-20(25)16(2)3)33(27(34)35)38(36,37)24-14-19(28)6-8-22(24)29/h6-16H,5H2,1-4H3,(H,34,35).
What are the key properties of (2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid?
(2,5-difluorophenyl)sulfonyl-[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methyl-4-propan-2-ylphenyl]carbamic acid has a molecular weight of 540.59 g/mol, XLogP of 6.22, 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)-2-methyl-4-propan-2-ylphenyl]carbamic acid is sourced from PubChem (CID 71269986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).