1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C20H16F3N7OS — CID 68639693

IUPAC1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3ccn[nH]3)c2)cn1
InChIInChI=1S/C20H16F3N7OS/c1-2-25-19(31)29-17-6-13(18-28-16(10-32-18)20(21,22)23)14(9-26-17)11-5-12(8-24-7-11)15-3-4-27-30-15/h3-10H,2H2,1H3,(H,27,30)(H2,25,26,29,31)
InChIKeyMFVSUPMPNIEQQZ-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.82
Rot. Bonds5

About 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 68639693) has the molecular formula C20H16F3N7OS and a molecular weight of 459.46 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
PubChem CID68639693
Molecular FormulaC20H16F3N7OS
Molecular Weight459.46 g/mol
Exact Mass459.11
IUPAC Name1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3ccn[nH]3)c2)cn1
InChIInChI=1S/C20H16F3N7OS/c1-2-25-19(31)29-17-6-13(18-28-16(10-32-18)20(21,22)23)14(9-26-17)11-5-12(8-24-7-11)15-3-4-27-30-15/h3-10H,2H2,1H3,(H,27,30)(H2,25,26,29,31)
InChIKeyMFVSUPMPNIEQQZ-UHFFFAOYSA-N
XLogP4.82
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 68639693) is 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3ccn[nH]3)c2)cn1.
What is the InChIKey of 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The InChIKey is MFVSUPMPNIEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7OS/c1-2-25-19(31)29-17-6-13(18-28-16(10-32-18)20(21,22)23)14(9-26-17)11-5-12(8-24-7-11)15-3-4-27-30-15/h3-10H,2H2,1H3,(H,27,30)(H2,25,26,29,31).
What are the key properties of 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 459.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[5-(1H-pyrazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68639693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).