N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C25H22FN7O2S — CID 122638652

IUPACN-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CCF)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C25H22FN7O2S/c1-35-19-7-5-17(6-8-19)13-33-14-18(12-28-33)25-30-22(16-36-25)24(34)29-21-15-32(11-9-26)31-23(21)20-4-2-3-10-27-20/h2-8,10,12,14-16H,9,11,13H2,1H3,(H,29,34)
InChIKeyCIZLOXQUWCUGSN-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.54
Rot. Bonds9

About N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122638652) has the molecular formula C25H22FN7O2S and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID122638652
Molecular FormulaC25H22FN7O2S
Molecular Weight503.56 g/mol
Exact Mass503.15
IUPAC NameN-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CCF)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C25H22FN7O2S/c1-35-19-7-5-17(6-8-19)13-33-14-18(12-28-33)25-30-22(16-36-25)24(34)29-21-15-32(11-9-26)31-23(21)20-4-2-3-10-27-20/h2-8,10,12,14-16H,9,11,13H2,1H3,(H,29,34)
InChIKeyCIZLOXQUWCUGSN-UHFFFAOYSA-N
XLogP4.54
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122638652) is N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CCF)nc4-c4ccccn4)cs3)cn2)cc1.
What is the InChIKey of N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CIZLOXQUWCUGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2S/c1-35-19-7-5-17(6-8-19)13-33-14-18(12-28-33)25-30-22(16-36-25)24(34)29-21-15-32(11-9-26)31-23(21)20-4-2-3-10-27-20/h2-8,10,12,14-16H,9,11,13H2,1H3,(H,29,34).
What are the key properties of N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).