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

C19H21F2N7OS — CID 71539919

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCN1
InChIInChI=1S/C19H21F2N7OS/c1-10-9-28(7-6-23-10)19-13(8-24-27(19)2)25-17(29)15-16(22)30-18(26-15)14-11(20)4-3-5-12(14)21/h3-5,8,10,23H,6-7,9,22H2,1-2H3,(H,25,29)/t10-/m1/s1
InChIKeyQGTPASHVTHETNP-SNVBAGLBSA-N
MW433.49 g/mol
LogP2.45
Rot. Bonds4

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

5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71539919) has the molecular formula C19H21F2N7OS and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID71539919
Molecular FormulaC19H21F2N7OS
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCN1
InChIInChI=1S/C19H21F2N7OS/c1-10-9-28(7-6-23-10)19-13(8-24-27(19)2)25-17(29)15-16(22)30-18(26-15)14-11(20)4-3-5-12(14)21/h3-5,8,10,23H,6-7,9,22H2,1-2H3,(H,25,29)/t10-/m1/s1
InChIKeyQGTPASHVTHETNP-SNVBAGLBSA-N
XLogP2.45
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.45
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-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 71539919) is 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is C[C@@H]1CN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCN1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QGTPASHVTHETNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H21F2N7OS/c1-10-9-28(7-6-23-10)19-13(8-24-27(19)2)25-17(29)15-16(22)30-18(26-15)14-11(20)4-3-5-12(14)21/h3-5,8,10,23H,6-7,9,22H2,1-2H3,(H,25,29)/t10-/m1/s1.
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 2.45, 4 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-[(3R)-3-methylpiperazin-1-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71539919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).