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

C20H23F2N7OS — CID 53482278

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1NCC1CCNCC1
InChIInChI=1S/C20H23F2N7OS/c1-29-18(25-9-11-5-7-24-8-6-11)14(10-26-29)27-19(30)16-17(23)31-20(28-16)15-12(21)3-2-4-13(15)22/h2-4,10-11,24-25H,5-9,23H2,1H3,(H,27,30)
InChIKeyQVHWRVHLJFUJKP-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.07
Rot. Bonds6

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

5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 53482278) has the molecular formula C20H23F2N7OS and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID53482278
Molecular FormulaC20H23F2N7OS
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1NCC1CCNCC1
InChIInChI=1S/C20H23F2N7OS/c1-29-18(25-9-11-5-7-24-8-6-11)14(10-26-29)27-19(30)16-17(23)31-20(28-16)15-12(21)3-2-4-13(15)22/h2-4,10-11,24-25H,5-9,23H2,1H3,(H,27,30)
InChIKeyQVHWRVHLJFUJKP-UHFFFAOYSA-N
XLogP3.07
TPSA109.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.07
H-Bond Donors ≤ 54
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-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 53482278) is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1NCC1CCNCC1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QVHWRVHLJFUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7OS/c1-29-18(25-9-11-5-7-24-8-6-11)14(10-26-29)27-19(30)16-17(23)31-20(28-16)15-12(21)3-2-4-13(15)22/h2-4,10-11,24-25H,5-9,23H2,1H3,(H,27,30).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 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-(piperidin-4-ylmethylamino)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53482278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).