N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide

C21H22FN7O2S — CID 90072663

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cc4ccccc4n3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H22FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)16(8-24-28)25-20(30)17-11-32-21(26-17)29-9-12-4-2-3-5-15(12)27-29/h2-5,8-9,11,13-14,18H,6-7,10,23H2,1H3,(H,25,30)/t13-,14-,18+/m1/s1
InChIKeyMUPBOVUWWTZAII-LBTNJELSSA-N
MW455.52 g/mol
LogP2.98
Rot. Bonds4

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 90072663) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide
PubChem CID90072663
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cc4ccccc4n3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C21H22FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)16(8-24-28)25-20(30)17-11-32-21(26-17)29-9-12-4-2-3-5-15(12)27-29/h2-5,8-9,11,13-14,18H,6-7,10,23H2,1H3,(H,25,30)/t13-,14-,18+/m1/s1
InChIKeyMUPBOVUWWTZAII-LBTNJELSSA-N
XLogP2.98
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(2R)-oxolan-2-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90073003
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluoro-5-methylphenyl)thiazole-4-carboxamide
CID 73437700
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-fluoropyridin-4-yl)thiazole-4-carboxamide
CID 73437703
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluoro-4-(tetrahydrofuran-3-yl)phenyl)thiazole-4-carboxamide
CID 73438360
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,3-difluorophenyl)thiazole-4-carboxamide
CID 73438409
N-(5-((2S,5R,6R)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,3,6-trifluorophenyl)thiazole-4-carboxamide
CID 73438468
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-methylpyridin-2-yl)thiazole-4-carboxamide
CID 73438524
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,3,5-trifluorophenyl)thiazole-4-carboxamide
CID 73438529
N-(5-((2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 86713894
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,3,6-trifluorophenyl)thiazole-4-carboxamide
CID 86713900
N-(5-((2S,5R,6R)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,3-difluorophenyl)thiazole-4-carboxamide
CID 86713902
N-(5-((2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,3,6-trifluorophenyl)thiazole-4-carboxamide
CID 86713913

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide (CID 90072663) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-n3cc4ccccc4n3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is MUPBOVUWWTZAII-LBTNJELSSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-28-19(18-7-6-14(23)13(22)10-31-18)16(8-24-28)25-20(30)17-11-32-21(26-17)29-9-12-4-2-3-5-15(12)27-29/h2-5,8-9,11,13-14,18H,6-7,10,23H2,1H3,(H,25,30)/t13-,14-,18+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).