N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide

C29H33FN4O5S — CID 171645442

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide
SMILESCc1c(OC2=C3C=C(S(=O)(=O)C4CC(O)C4)C=CC3NC=C2)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C29H33FN4O5S/c1-17-25(8-5-18(28(17)30)11-27(36)33-19-15-32-34(16-19)29(2,3)4)39-26-9-10-31-24-7-6-21(14-23(24)26)40(37,38)22-12-20(35)13-22/h5-10,14-16,20,22,24,31,35H,11-13H2,1-4H3,(H,33,36)
InChIKeyDTLVPGWHJWBNCK-UHFFFAOYSA-N
MW568.67 g/mol
LogP3.78
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide (PubChem CID 171645442) has the molecular formula C29H33FN4O5S and a molecular weight of 568.67 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide
PubChem CID171645442
Molecular FormulaC29H33FN4O5S
Molecular Weight568.67 g/mol
Exact Mass568.22
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide
SMILESCc1c(OC2=C3C=C(S(=O)(=O)C4CC(O)C4)C=CC3NC=C2)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C29H33FN4O5S/c1-17-25(8-5-18(28(17)30)11-27(36)33-19-15-32-34(16-19)29(2,3)4)39-26-9-10-31-24-7-6-21(14-23(24)26)40(37,38)22-12-20(35)13-22/h5-10,14-16,20,22,24,31,35H,11-13H2,1-4H3,(H,33,36)
InChIKeyDTLVPGWHJWBNCK-UHFFFAOYSA-N
XLogP3.78
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.78
H-Bond Donors ≤ 53
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-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide (CID 171645442) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide is Cc1c(OC2=C3C=C(S(=O)(=O)C4CC(O)C4)C=CC3NC=C2)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide?
The InChIKey is DTLVPGWHJWBNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O5S/c1-17-25(8-5-18(28(17)30)11-27(36)33-19-15-32-34(16-19)29(2,3)4)39-26-9-10-31-24-7-6-21(14-23(24)26)40(37,38)22-12-20(35)13-22/h5-10,14-16,20,22,24,31,35H,11-13H2,1-4H3,(H,33,36).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide has a molecular weight of 568.67 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 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-4-[[6-(3-hydroxycyclobutyl)sulfonyl-1,8a-dihydroquinolin-4-yl]oxy]-3-methylphenyl]acetamide is sourced from PubChem (CID 171645442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).