1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea

C42H34F2N8O7S2 — CID 66614223

IUPAC1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cccc(F)c1S(=O)(=O)c1ccc(NC(=O)N(Cc2cccnc2)N(Cc2cccnc2)C(=O)Nc2ccc(S(=O)(=O)c3ccc(-n4cccn4)c(F)c3)cc2)cc1
InChIInChI=1S/C42H34F2N8O7S2/c1-59-39-9-2-8-36(43)40(39)61(57,58)34-16-12-32(13-17-34)49-42(54)52(28-30-7-4-21-46-26-30)51(27-29-6-3-20-45-25-29)41(53)48-31-10-14-33(15-11-31)60(55,56)35-18-19-38(37(44)24-35)50-23-5-22-47-50/h2-26H,27-28H2,1H3,(H,48,53)(H,49,54)
InChIKeySLMNDQBRDXTJFU-UHFFFAOYSA-N
MW864.91 g/mol
LogP7.30
Rot. Bonds12

About 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea

1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 66614223) has the molecular formula C42H34F2N8O7S2 and a molecular weight of 864.91 g/mol. Its IUPAC name is 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID66614223
Molecular FormulaC42H34F2N8O7S2
Molecular Weight864.91 g/mol
Exact Mass864.20
IUPAC Name1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cccc(F)c1S(=O)(=O)c1ccc(NC(=O)N(Cc2cccnc2)N(Cc2cccnc2)C(=O)Nc2ccc(S(=O)(=O)c3ccc(-n4cccn4)c(F)c3)cc2)cc1
InChIInChI=1S/C42H34F2N8O7S2/c1-59-39-9-2-8-36(43)40(39)61(57,58)34-16-12-32(13-17-34)49-42(54)52(28-30-7-4-21-46-26-30)51(27-29-6-3-20-45-25-29)41(53)48-31-10-14-33(15-11-31)60(55,56)35-18-19-38(37(44)24-35)50-23-5-22-47-50/h2-26H,27-28H2,1H3,(H,48,53)(H,49,54)
InChIKeySLMNDQBRDXTJFU-UHFFFAOYSA-N
XLogP7.30
TPSA185.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.91
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea (CID 66614223) is 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea is COc1cccc(F)c1S(=O)(=O)c1ccc(NC(=O)N(Cc2cccnc2)N(Cc2cccnc2)C(=O)Nc2ccc(S(=O)(=O)c3ccc(-n4cccn4)c(F)c3)cc2)cc1.
What is the InChIKey of 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is SLMNDQBRDXTJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F2N8O7S2/c1-59-39-9-2-8-36(43)40(39)61(57,58)34-16-12-32(13-17-34)49-42(54)52(28-30-7-4-21-46-26-30)51(27-29-6-3-20-45-25-29)41(53)48-31-10-14-33(15-11-31)60(55,56)35-18-19-38(37(44)24-35)50-23-5-22-47-50/h2-26H,27-28H2,1H3,(H,48,53)(H,49,54).
What are the key properties of 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea?
1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 864.91 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66614223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).