CID 178032052

C29H33FN7O3S- — CID 178032052

IUPAC—
SMILES[H]N=[S-](=O)c1ccc2nccc(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3F)c2c1.[H][H].[H][H].c1cnccn1
InChIInChI=1S/C25H25FN5O3S.C4H4N2.2H2/c1-15-9-16(11-23(32)30-17-13-29-31(14-17)25(2,3)4)10-20(26)24(15)34-22-7-8-28-21-6-5-18(35(27)33)12-19(21)22;1-2-6-4-3-5-1;;/h5-10,12-14,27H,11H2,1-4H3,(H,30,32);1-4H;2*1H/q-1;;;
InChIKeyHXTQUKHPUVYSKH-UHFFFAOYSA-N
MW578.69 g/mol
LogP6.66
Rot. Bonds6

About CID 178032052

CID 178032052 (PubChem CID 178032052) has the molecular formula C29H33FN7O3S- and a molecular weight of 578.69 g/mol.

Molecular Properties

Compound NameCID 178032052
PubChem CID178032052
Molecular FormulaC29H33FN7O3S-
Molecular Weight578.69 g/mol
Exact Mass578.24
IUPAC Name—
SMILES[H]N=[S-](=O)c1ccc2nccc(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3F)c2c1.[H][H].[H][H].c1cnccn1
InChIInChI=1S/C25H25FN5O3S.C4H4N2.2H2/c1-15-9-16(11-23(32)30-17-13-29-31(14-17)25(2,3)4)10-20(26)24(15)34-22-7-8-28-21-6-5-18(35(27)33)12-19(21)22;1-2-6-4-3-5-1;;/h5-10,12-14,27H,11H2,1-4H3,(H,30,32);1-4H;2*1H/q-1;;;
InChIKeyHXTQUKHPUVYSKH-UHFFFAOYSA-N
XLogP6.66
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
CID 178032444
CID 178032444
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-fluoroquinoline-6-carboxamide
CID 171645531
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032070
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
CID 174367350
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032343
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032309
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
CID 178032268
2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032101
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide
CID 178032164
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032284
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide
CID 171646240

Frequently Asked Questions

What is the IUPAC name of CID 178032052?
The IUPAC name of CID 178032052 (CID 178032052) is not available.
What is the SMILES notation for CID 178032052?
The canonical SMILES for CID 178032052 is [H]N=[S-](=O)c1ccc2nccc(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3F)c2c1.[H][H].[H][H].c1cnccn1.
What is the InChIKey of CID 178032052?
The InChIKey is HXTQUKHPUVYSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN5O3S.C4H4N2.2H2/c1-15-9-16(11-23(32)30-17-13-29-31(14-17)25(2,3)4)10-20(26)24(15)34-22-7-8-28-21-6-5-18(35(27)33)12-19(21)22;1-2-6-4-3-5-1;;/h5-10,12-14,27H,11H2,1-4H3,(H,30,32);1-4H;2*1H/q-1;;;.
What are the key properties of CID 178032052?
CID 178032052 has a molecular weight of 578.69 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178032052 is sourced from PubChem (CID 178032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).