1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea

C19H20FN7OS — CID 138046592

IUPAC1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCSCC2)c1)Nc1ccn(-c2ncccc2F)n1
InChIInChI=1S/C19H20FN7OS/c20-15-2-1-5-22-18(15)27-7-4-16(25-27)24-19(28)23-13-14-3-6-21-17(12-14)26-8-10-29-11-9-26/h1-7,12H,8-11,13H2,(H2,23,24,25,28)
InChIKeyRWMVHXKGSDXYKG-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.68
Rot. Bonds5

About 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea

1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea (PubChem CID 138046592) has the molecular formula C19H20FN7OS and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
PubChem CID138046592
Molecular FormulaC19H20FN7OS
Molecular Weight413.48 g/mol
Exact Mass413.14
IUPAC Name1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCSCC2)c1)Nc1ccn(-c2ncccc2F)n1
InChIInChI=1S/C19H20FN7OS/c20-15-2-1-5-22-18(15)27-7-4-16(25-27)24-19(28)23-13-14-3-6-21-17(12-14)26-8-10-29-11-9-26/h1-7,12H,8-11,13H2,(H2,23,24,25,28)
InChIKeyRWMVHXKGSDXYKG-UHFFFAOYSA-N
XLogP2.68
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-(2-ethylphenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
CID 50830146
1-(2-fluorophenyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 24651164
1-(5-chloro-2-methoxyphenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
CID 50830288
1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 86856255
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 47050365
1-(5-methyl-1H-pyrazol-3-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 154800962
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 86927601
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359
2-methyl-N-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]propan-2-amine
CID 62281237
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
2-(benzylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37313326

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea (CID 138046592) is 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(N2CCSCC2)c1)Nc1ccn(-c2ncccc2F)n1.
What is the InChIKey of 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The InChIKey is RWMVHXKGSDXYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7OS/c20-15-2-1-5-22-18(15)27-7-4-16(25-27)24-19(28)23-13-14-3-6-21-17(12-14)26-8-10-29-11-9-26/h1-7,12H,8-11,13H2,(H2,23,24,25,28).
What are the key properties of 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea has a molecular weight of 413.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 138046592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).