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

C21H25FN6O3S — CID 118399045

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cnc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(C)c1
InChIInChI=1S/C21H25FN6O3S/c1-11-6-12(30-3)7-24-18(11)21-27-16(10-32-21)20(29)26-15-8-25-28(2)19(15)17-5-4-14(23)13(22)9-31-17/h6-8,10,13-14,17H,4-5,9,23H2,1-3H3,(H,26,29)/t13-,14-,17+/m1/s1
InChIKeyWVIFKINRRYYQMF-CPUCHLNUSA-N
MW460.54 g/mol
LogP3.02
Rot. Bonds5

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 118399045) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID118399045
Molecular FormulaC21H25FN6O3S
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cnc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(C)c1
InChIInChI=1S/C21H25FN6O3S/c1-11-6-12(30-3)7-24-18(11)21-27-16(10-32-21)20(29)26-15-8-25-28(2)19(15)17-5-4-14(23)13(22)9-31-17/h6-8,10,13-14,17H,4-5,9,23H2,1-3H3,(H,26,29)/t13-,14-,17+/m1/s1
InChIKeyWVIFKINRRYYQMF-CPUCHLNUSA-N
XLogP3.02
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

5-amino-N-[5-[(2S,4R,5R)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072384
N-[5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072542
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
5-amino-N-[5-(6-amino-4,4-difluoro-oxepan-2-yl)-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 73437696
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-2-yl)thiazole-4-carboxamide
CID 73437701
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
5-Amino-N-(5-((2S,5R,6R)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluorophenyl)thiazole-4-carboxamide
CID 73437808
5-amino-N-[5-[(2S,5S)-5-(aminomethyl)oxolan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437981
5-amino-N-[5-[(2R,5R)-5-(aminomethyl)oxolan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437982
5-amino-N-[5-[(2S,4R,5S)-4-amino-5-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437983
5-amino-N-[5-[(2R,5S)-5-amino-6,6-difluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437984

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-(5-methoxy-3-methyl-2-pyridinyl)-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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 118399045) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-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-(5-methoxy-3-methyl-2-pyridinyl)-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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is COc1cnc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(C)c1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WVIFKINRRYYQMF-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H25FN6O3S/c1-11-6-12(30-3)7-24-18(11)21-27-16(10-32-21)20(29)26-15-8-25-28(2)19(15)17-5-4-14(23)13(22)9-31-17/h6-8,10,13-14,17H,4-5,9,23H2,1-3H3,(H,26,29)/t13-,14-,17+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.02, 5 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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118399045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).