N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide

C25H22FN5O2S — CID 134959408

IUPACN-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)[nH]c3-c3ccc(F)cc3)ccn2)c1
InChIInChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyKCECKKYASSKRNU-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.88
Rot. Bonds8

About N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134959408) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134959408
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC NameN-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)[nH]c3-c3ccc(F)cc3)ccn2)c1
InChIInChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyKCECKKYASSKRNU-UHFFFAOYSA-N
XLogP5.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134959408) is N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)[nH]c3-c3ccc(F)cc3)ccn2)c1.
What is the InChIKey of N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is KCECKKYASSKRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31).
What are the key properties of N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134959408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).