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

C20H24FN7O2S — CID 90072533

IUPAC5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccnc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)c(N)s1
InChIInChI=1S/C20H24FN7O2S/c1-10-4-3-7-24-15(10)20-27-16(18(23)31-20)19(29)26-13-8-25-28(2)17(13)14-6-5-12(22)11(21)9-30-14/h3-4,7-8,11-12,14H,5-6,9,22-23H2,1-2H3,(H,26,29)/t11-,12-,14+/m1/s1
InChIKeyXEHZVMNIAIFTQZ-BZPMIXESSA-N
MW445.52 g/mol
LogP2.60
Rot. Bonds4

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

5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 90072533) has the molecular formula C20H24FN7O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID90072533
Molecular FormulaC20H24FN7O2S
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccnc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)c(N)s1
InChIInChI=1S/C20H24FN7O2S/c1-10-4-3-7-24-15(10)20-27-16(18(23)31-20)19(29)26-13-8-25-28(2)17(13)14-6-5-12(22)11(21)9-30-14/h3-4,7-8,11-12,14H,5-6,9,22-23H2,1-2H3,(H,26,29)/t11-,12-,14+/m1/s1
InChIKeyXEHZVMNIAIFTQZ-BZPMIXESSA-N
XLogP2.60
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 90072533) is 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cccnc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)c(N)s1.
What is the InChIKey of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XEHZVMNIAIFTQZ-BZPMIXESSA-N. The full InChI is InChI=1S/C20H24FN7O2S/c1-10-4-3-7-24-15(10)20-27-16(18(23)31-20)19(29)26-13-8-25-28(2)17(13)14-6-5-12(22)11(21)9-30-14/h3-4,7-8,11-12,14H,5-6,9,22-23H2,1-2H3,(H,26,29)/t11-,12-,14+/m1/s1.
What are the key properties of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).