5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C21H25F2N7OS — CID 71539918

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCNCC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1
InChIInChI=1S/C21H25F2N7OS/c1-25-10-12-6-8-30(9-7-12)21-15(11-26-29(21)2)27-19(31)17-18(24)32-20(28-17)16-13(22)4-3-5-14(16)23/h3-5,11-12,25H,6-10,24H2,1-2H3,(H,27,31)
InChIKeyJQGITVSTFIMOSK-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.09
Rot. Bonds6

About 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71539918) has the molecular formula C21H25F2N7OS and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID71539918
Molecular FormulaC21H25F2N7OS
Molecular Weight461.54 g/mol
Exact Mass461.18
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCNCC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1
InChIInChI=1S/C21H25F2N7OS/c1-25-10-12-6-8-30(9-7-12)21-15(11-26-29(21)2)27-19(31)17-18(24)32-20(28-17)16-13(22)4-3-5-14(16)23/h3-5,11-12,25H,6-10,24H2,1-2H3,(H,27,31)
InChIKeyJQGITVSTFIMOSK-UHFFFAOYSA-N
XLogP3.09
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 71539918) is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CNCC1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is JQGITVSTFIMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7OS/c1-25-10-12-6-8-30(9-7-12)21-15(11-26-29(21)2)27-19(31)17-18(24)32-20(28-17)16-13(22)4-3-5-14(16)23/h3-5,11-12,25H,6-10,24H2,1-2H3,(H,27,31).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71539918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).