1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea

C29H25F2N5O3S — CID 118950764

IUPAC1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2cn(C)nc2c1
InChIInChI=1S/C29H25F2N5O3S/c1-18-6-3-4-8-27(18)40(38,39)35-29(37)33-26(14-19-12-22(30)16-23(31)13-19)28-24(7-5-11-32-28)20-9-10-21-17-36(2)34-25(21)15-20/h3-13,15-17,26H,14H2,1-2H3,(H2,33,35,37)/t26-/m0/s1
InChIKeyJPRQQHOEIZMATN-SANMLTNESA-N
MW561.61 g/mol
LogP5.19
Rot. Bonds7

About 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea

1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950764) has the molecular formula C29H25F2N5O3S and a molecular weight of 561.61 g/mol. Its IUPAC name is 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950764
Molecular FormulaC29H25F2N5O3S
Molecular Weight561.61 g/mol
Exact Mass561.16
IUPAC Name1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2cn(C)nc2c1
InChIInChI=1S/C29H25F2N5O3S/c1-18-6-3-4-8-27(18)40(38,39)35-29(37)33-26(14-19-12-22(30)16-23(31)13-19)28-24(7-5-11-32-28)20-9-10-21-17-36(2)34-25(21)15-20/h3-13,15-17,26H,14H2,1-2H3,(H2,33,35,37)/t26-/m0/s1
InChIKeyJPRQQHOEIZMATN-SANMLTNESA-N
XLogP5.19
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950764) is 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2cn(C)nc2c1.
What is the InChIKey of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is JPRQQHOEIZMATN-SANMLTNESA-N. The full InChI is InChI=1S/C29H25F2N5O3S/c1-18-6-3-4-8-27(18)40(38,39)35-29(37)33-26(14-19-12-22(30)16-23(31)13-19)28-24(7-5-11-32-28)20-9-10-21-17-36(2)34-25(21)15-20/h3-13,15-17,26H,14H2,1-2H3,(H2,33,35,37)/t26-/m0/s1.
What are the key properties of 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 561.61 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-methylindazol-6-yl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).