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

C20H20F4N6O2S — CID 73437984

IUPAC5-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
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)C(F)(F)CO1
InChIInChI=1S/C20H20F4N6O2S/c1-30-16(12-5-6-13(25)20(23,24)8-32-12)11(7-27-30)28-18(31)15-17(26)33-19(29-15)14-9(21)3-2-4-10(14)22/h2-4,7,12-13H,5-6,8,25-26H2,1H3,(H,28,31)/t12-,13+/m1/s1
InChIKeyJKUXCFUYTFUWHB-OLZOCXBDSA-N
MW484.48 g/mol
LogP3.47
Rot. Bonds4

About 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

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 (PubChem CID 73437984) has the molecular formula C20H20F4N6O2S and a molecular weight of 484.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID73437984
Molecular FormulaC20H20F4N6O2S
Molecular Weight484.48 g/mol
Exact Mass484.13
IUPAC Name5-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
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)C(F)(F)CO1
InChIInChI=1S/C20H20F4N6O2S/c1-30-16(12-5-6-13(25)20(23,24)8-32-12)11(7-27-30)28-18(31)15-17(26)33-19(29-15)14-9(21)3-2-4-10(14)22/h2-4,7,12-13H,5-6,8,25-26H2,1H3,(H,28,31)/t12-,13+/m1/s1
InChIKeyJKUXCFUYTFUWHB-OLZOCXBDSA-N
XLogP3.47
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)C(F)(F)CO1.
What is the InChIKey of 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?
The InChIKey is JKUXCFUYTFUWHB-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H20F4N6O2S/c1-30-16(12-5-6-13(25)20(23,24)8-32-12)11(7-27-30)28-18(31)15-17(26)33-19(29-15)14-9(21)3-2-4-10(14)22/h2-4,7,12-13H,5-6,8,25-26H2,1H3,(H,28,31)/t12-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73437984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).