4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide

C24H22FN5O3S — CID 171645484

IUPAC4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide
SMILESCc1cc(CC(=O)Nc2cnn(S3=CC3)c2)c(F)cc1OC1=C2C=C(C(N)=O)C=CC2NC=C1
InChIInChI=1S/C24H22FN5O3S/c1-14-8-16(10-23(31)29-17-12-28-30(13-17)34-6-7-34)19(25)11-22(14)33-21-4-5-27-20-3-2-15(24(26)32)9-18(20)21/h2-6,8-9,11-13,20,27H,7,10H2,1H3,(H2,26,32)(H,29,31)
InChIKeyJXEIBPGVKJPNMW-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.46
Rot. Bonds7

About 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide

4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide (PubChem CID 171645484) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide
PubChem CID171645484
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide
SMILESCc1cc(CC(=O)Nc2cnn(S3=CC3)c2)c(F)cc1OC1=C2C=C(C(N)=O)C=CC2NC=C1
InChIInChI=1S/C24H22FN5O3S/c1-14-8-16(10-23(31)29-17-12-28-30(13-17)34-6-7-34)19(25)11-22(14)33-21-4-5-27-20-3-2-15(24(26)32)9-18(20)21/h2-6,8-9,11-13,20,27H,7,10H2,1H3,(H2,26,32)(H,29,31)
InChIKeyJXEIBPGVKJPNMW-UHFFFAOYSA-N
XLogP2.46
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide?
The IUPAC name of 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide (CID 171645484) is 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide.
What is the SMILES notation for 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide?
The canonical SMILES for 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide is Cc1cc(CC(=O)Nc2cnn(S3=CC3)c2)c(F)cc1OC1=C2C=C(C(N)=O)C=CC2NC=C1.
What is the InChIKey of 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide?
The InChIKey is JXEIBPGVKJPNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-14-8-16(10-23(31)29-17-12-28-30(13-17)34-6-7-34)19(25)11-22(14)33-21-4-5-27-20-3-2-15(24(26)32)9-18(20)21/h2-6,8-9,11-13,20,27H,7,10H2,1H3,(H2,26,32)(H,29,31).
What are the key properties of 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide?
4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-[2-[[1-(1λ4-thiacycloprop-3-en-1-yl)pyrazol-4-yl]amino]-2-oxoethyl]-2-methylphenoxy]-1,8a-dihydroquinoline-6-carboxamide is sourced from PubChem (CID 171645484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).