N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H20F2N4O3S — CID 67208241

IUPACN-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C21H20F2N4O3S/c1-10-19(28)14(24)7-17(30-10)11-5-6-25-8-15(11)26-20(29)16-9-31-21(27-16)18-12(22)3-2-4-13(18)23/h2-6,8-10,14,17,19,28H,7,24H2,1H3,(H,26,29)/t10-,14-,17-,19-/m1/s1
InChIKeyQEUPRGKYCOUMSU-IBIMIERASA-N
MW446.48 g/mol
LogP3.27
Rot. Bonds4

About N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 67208241) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID67208241
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC NameN-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C21H20F2N4O3S/c1-10-19(28)14(24)7-17(30-10)11-5-6-25-8-15(11)26-20(29)16-9-31-21(27-16)18-12(22)3-2-4-13(18)23/h2-6,8-10,14,17,19,28H,7,24H2,1H3,(H,26,29)/t10-,14-,17-,19-/m1/s1
InChIKeyQEUPRGKYCOUMSU-IBIMIERASA-N
XLogP3.27
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 67208241) is N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is C[C@H]1O[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QEUPRGKYCOUMSU-IBIMIERASA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-10-19(28)14(24)7-17(30-10)11-5-6-25-8-15(11)26-20(29)16-9-31-21(27-16)18-12(22)3-2-4-13(18)23/h2-6,8-10,14,17,19,28H,7,24H2,1H3,(H,26,29)/t10-,14-,17-,19-/m1/s1.
What are the key properties of N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67208241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).