5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C22H23F2N5O2S — CID 123850623

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOC1CC=C(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCC1
InChIInChI=1S/C22H23F2N5O2S/c1-29-19(12-5-3-6-13(31-2)10-9-12)16(11-26-29)27-21(30)18-20(25)32-22(28-18)17-14(23)7-4-8-15(17)24/h4,7-9,11,13H,3,5-6,10,25H2,1-2H3,(H,27,30)
InChIKeyMJVGGLKEKQBMLS-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.63
Rot. Bonds5

About 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123850623) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID123850623
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOC1CC=C(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCC1
InChIInChI=1S/C22H23F2N5O2S/c1-29-19(12-5-3-6-13(31-2)10-9-12)16(11-26-29)27-21(30)18-20(25)32-22(28-18)17-14(23)7-4-8-15(17)24/h4,7-9,11,13H,3,5-6,10,25H2,1-2H3,(H,27,30)
InChIKeyMJVGGLKEKQBMLS-UHFFFAOYSA-N
XLogP4.63
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-[5-[[(4R)-azepan-4-yl]methyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 58464870
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123862988
5-amino-N-[5-[(5S,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90071998
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084
5-amino-2-(2,6-difluorophenyl)-N-[5-(1-methoxycycloheptyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 123742933
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-2-(2,6-difluorophenyl)-N-[5-(3-fluoropyrrolidin-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 67437258
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S)-3-fluoropyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58464735
5-amino-2-(2,6-difluorophenyl)-N-[5-[[(1R)-3-iminocyclohexyl]amino]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 163698694
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
5-amino-N-[5-[(3R)-3-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482781
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71539404

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 123850623) is 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is COC1CC=C(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCC1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MJVGGLKEKQBMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-29-19(12-5-3-6-13(31-2)10-9-12)16(11-26-29)27-21(30)18-20(25)32-22(28-18)17-14(23)7-4-8-15(17)24/h4,7-9,11,13H,3,5-6,10,25H2,1-2H3,(H,27,30).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-methoxycyclohepten-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123850623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).