N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide

C29H31FN4O5S — CID 171645964

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
SMILESCc1c(Oc2ccnc3ccc(S(=O)(=O)C4CCOC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C29H31FN4O5S/c1-18-25(8-5-19(28(18)30)13-27(35)33-20-15-32-34(16-20)29(2,3)4)39-26-9-11-31-24-7-6-21(14-23(24)26)40(36,37)22-10-12-38-17-22/h5-9,11,14-16,22H,10,12-13,17H2,1-4H3,(H,33,35)
InChIKeyNBYUWRWGUZRLMB-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.17
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 171645964) has the molecular formula C29H31FN4O5S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
PubChem CID171645964
Molecular FormulaC29H31FN4O5S
Molecular Weight566.66 g/mol
Exact Mass566.20
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
SMILESCc1c(Oc2ccnc3ccc(S(=O)(=O)C4CCOC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C29H31FN4O5S/c1-18-25(8-5-19(28(18)30)13-27(35)33-20-15-32-34(16-20)29(2,3)4)39-26-9-11-31-24-7-6-21(14-23(24)26)40(36,37)22-10-12-38-17-22/h5-9,11,14-16,22H,10,12-13,17H2,1-4H3,(H,33,35)
InChIKeyNBYUWRWGUZRLMB-UHFFFAOYSA-N
XLogP5.17
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide (CID 171645964) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide is Cc1c(Oc2ccnc3ccc(S(=O)(=O)C4CCOC4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide?
The InChIKey is NBYUWRWGUZRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5S/c1-18-25(8-5-19(28(18)30)13-27(35)33-20-15-32-34(16-20)29(2,3)4)39-26-9-11-31-24-7-6-21(14-23(24)26)40(36,37)22-10-12-38-17-22/h5-9,11,14-16,22H,10,12-13,17H2,1-4H3,(H,33,35).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 566.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 171645964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).