5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide

C21H25F2N7O2S — CID 58465021

IUPAC5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](N)CC3)c(N)s2)c(F)c1
InChIInChI=1S/C21H25F2N7O2S/c1-29-21(30-6-3-4-11(24)5-7-30)15(10-26-29)27-19(31)17-18(25)33-20(28-17)16-13(22)8-12(32-2)9-14(16)23/h8-11H,3-7,24-25H2,1-2H3,(H,27,31)/t11-/m1/s1
InChIKeyXTCQEELDDUKIJD-LLVKDONJSA-N
MW477.54 g/mol
LogP2.98
Rot. Bonds5

About 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 58465021) has the molecular formula C21H25F2N7O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID58465021
Molecular FormulaC21H25F2N7O2S
Molecular Weight477.54 g/mol
Exact Mass477.18
IUPAC Name5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](N)CC3)c(N)s2)c(F)c1
InChIInChI=1S/C21H25F2N7O2S/c1-29-21(30-6-3-4-11(24)5-7-30)15(10-26-29)27-19(31)17-18(25)33-20(28-17)16-13(22)8-12(32-2)9-14(16)23/h8-11H,3-7,24-25H2,1-2H3,(H,27,31)/t11-/m1/s1
InChIKeyXTCQEELDDUKIJD-LLVKDONJSA-N
XLogP2.98
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 58465021) is 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](N)CC3)c(N)s2)c(F)c1.
What is the InChIKey of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XTCQEELDDUKIJD-LLVKDONJSA-N. The full InChI is InChI=1S/C21H25F2N7O2S/c1-29-21(30-6-3-4-11(24)5-7-30)15(10-26-29)27-19(31)17-18(25)33-20(28-17)16-13(22)8-12(32-2)9-14(16)23/h8-11H,3-7,24-25H2,1-2H3,(H,27,31)/t11-/m1/s1.
What are the key properties of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58465021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).