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

C21H25F2N7O2S — CID 74983184

IUPAC5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H25F2N7O2S/c1-29-21(30-8-6-13(24)15(32-2)7-9-30)14(10-26-29)27-19(31)17-18(25)33-20(28-17)16-11(22)4-3-5-12(16)23/h3-5,10,13,15H,6-9,24-25H2,1-2H3,(H,27,31)/t13-,15-/m1/s1
InChIKeyYMMNFBQYTKNEGM-UKRRQHHQSA-N
MW477.54 g/mol
LogP2.60
Rot. Bonds5

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

5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983184) has the molecular formula C21H25F2N7O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID74983184
Molecular FormulaC21H25F2N7O2S
Molecular Weight477.54 g/mol
Exact Mass477.18
IUPAC Name5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H25F2N7O2S/c1-29-21(30-8-6-13(24)15(32-2)7-9-30)14(10-26-29)27-19(31)17-18(25)33-20(28-17)16-11(22)4-3-5-12(16)23/h3-5,10,13,15H,6-9,24-25H2,1-2H3,(H,27,31)/t13-,15-/m1/s1
InChIKeyYMMNFBQYTKNEGM-UKRRQHHQSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 74983184) is 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N.
What is the InChIKey of 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YMMNFBQYTKNEGM-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H25F2N7O2S/c1-29-21(30-8-6-13(24)15(32-2)7-9-30)14(10-26-29)27-19(31)17-18(25)33-20(28-17)16-11(22)4-3-5-12(16)23/h3-5,10,13,15H,6-9,24-25H2,1-2H3,(H,27,31)/t13-,15-/m1/s1.
What are the key properties of 5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.60, 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,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).