[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone

C21H22ClFN4O2S — CID 86273394

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C21H22ClFN4O2S/c1-29-16-5-3-2-4-15(16)21(28)27-20(25-12-14-6-7-17(22)30-14)18(23)19(26-27)13-8-10-24-11-9-13/h2-7,13,24-25H,8-12H2,1H3
InChIKeyNMRQZCFRTDOLDV-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.51
Rot. Bonds6

About [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 86273394) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID86273394
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1
InChIInChI=1S/C21H22ClFN4O2S/c1-29-16-5-3-2-4-15(16)21(28)27-20(25-12-14-6-7-17(22)30-14)18(23)19(26-27)13-8-10-24-11-9-13/h2-7,13,24-25H,8-12H2,1H3
InChIKeyNMRQZCFRTDOLDV-UHFFFAOYSA-N
XLogP4.51
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9687479, 22 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)carbonyl]-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine
CID 133081366
US9687479, 278 1-[(2-methoxyphenyl)carbonyl]-3-(pyridin-2-yl)-N-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine
CID 133081351
[5-[(5-Chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 86273872
US9687479, 284 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)carbonyl]-3-(oxan-4-yl)-1H-pyrazol-5-amine
CID 133081355
US9687479, 286 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-phenoxyphenyl)carbonyl]-3-(pyridin-2-yl)-1H-pyrazol-5-amine
CID 133081356
US9687479, 294 N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-1-[(furan-3-yl)carbonyl]-3-(oxan-4-yl)-1H-pyrazol-5-amine
CID 86273629
US9687479, 262 tert-butyl 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetate
CID 124166065
US9687479, 57 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetonitrile
CID 124166073
US9687479, 258 ethyl 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetate
CID 124166078
US9687479, 28 1-[(2-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081104
US9687479, 32 1-[(3-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081108
US9687479, 36 1-[(4-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081112

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone (CID 86273394) is [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(C2CCNCC2)c(F)c1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is NMRQZCFRTDOLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-29-16-5-3-2-4-15(16)21(28)27-20(25-12-14-6-7-17(22)30-14)18(23)19(26-27)13-8-10-24-11-9-13/h2-7,13,24-25H,8-12H2,1H3.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 448.95 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 86273394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).